lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1
InChIKey: ZMKOCMUFOUNWFA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 293.32, ALogP 1.01, HBA 4, HBD 3, PSA 96.53, QED 0.68
Compound (SMILES): Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1
InChIKey: QDOWQYVYSCTSGP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.34, ALogP 0.69, HBA 3, HBD 3, PSA 87.46, QED 0.71
Compound (SMILES): Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIKey: DBVKUBKWQMJAPI-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.44, ALogP 2.43, HBA 3, HBD 3, PSA 87.46, QED 0.72
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
InChIKey: BWOIOAFNMATNEP-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.53, ALogP 3.15, HBA 4, HBD 3, PSA 87.46, QED 0.52
Compound (SMILES): Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1
InChIKey: QASXSMHVNVTEBM-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 431.33, ALogP 3.19, HBA 3, HBD 3, PSA 87.46, QED 0.64
Compound (SMILES): CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1
InChIKey: KLKMGXVYFUKFBN-ZDUSSCGKSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.43, ALogP 1.75, HBA 5, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: GICTUKWUBASJMJ-NDKRRWIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 688.67, ALogP 7.28, HBA 6, HBD 0, PSA 95.76, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccccn2)CC1
InChIKey: NXGMRENARFQITE-JOMNFKBKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 664.65, ALogP 6.81, HBA 6, HBD 0, PSA 84.86, QED 0.25
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccnc2)CC1
InChIKey: RBPIZRYWFMQUBX-MVSFAKPFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 664.65, ALogP 6.81, HBA 6, HBD 0, PSA 84.86, QED 0.25
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccncc2)CC1
InChIKey: ZQWGHUNBPCCOLE-MVSFAKPFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 664.65, ALogP 6.81, HBA 6, HBD 0, PSA 84.86, QED 0.25
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ncccn2)CC1
InChIKey: IWTASZYCKDIBTM-VIZCGCQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 665.63, ALogP 6.2, HBA 7, HBD 0, PSA 97.75, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: WNNXGNXXEUBVDY-VIZCGCQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 665.63, ALogP 6.2, HBA 7, HBD 0, PSA 97.75, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccncn2)CC1
InChIKey: IOYHLAZRXJLZEX-VIZCGCQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 665.63, ALogP 6.2, HBA 7, HBD 0, PSA 97.75, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cncnc2)CC1
InChIKey: VIXAHFPPRKRQKN-OFSOJUDTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 665.63, ALogP 6.2, HBA 7, HBD 0, PSA 97.75, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C)n2)CC1
InChIKey: LXPACPWSTKBLIS-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 5027 nM (pChEMBL 5.300000190734863)
Descriptors: MW 678.67, ALogP 7.12, HBA 6, HBD 0, PSA 84.86, QED 0.24
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(OC)n2)CC1
InChIKey: DHMNQCKCIDWQHH-ZUKKLESISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 694.67, ALogP 6.82, HBA 7, HBD 0, PSA 94.09, QED 0.23
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(F)(F)F)n2)CC1
InChIKey: UUQLQGIZXAZPFU-JOMNFKBKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 2039 nM (pChEMBL 5.690000057220459)
Descriptors: MW 732.64, ALogP 7.83, HBA 6, HBD 0, PSA 84.86, QED 0.22
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(Cl)n2)CC1
InChIKey: XXDIDYJWINEZOY-NEEKEDPPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 2359 nM (pChEMBL 5.630000114440918)
Descriptors: MW 699.09, ALogP 7.46, HBA 6, HBD 0, PSA 84.86, QED 0.18
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(Br)n2)CC1
InChIKey: WSRMKXODHXFMJN-NEEKEDPPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 743.54, ALogP 7.57, HBA 6, HBD 0, PSA 84.86, QED 0.18
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)n2)CC1
InChIKey: HGFKSSNVEJKBPJ-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 689.66, ALogP 6.68, HBA 7, HBD 0, PSA 108.65, QED 0.24
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C#N)cn2)CC1
InChIKey: KVORRTDSYNMAIY-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 689.66, ALogP 6.68, HBA 7, HBD 0, PSA 108.65, QED 0.24
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cc(C#N)ccn2)CC1
InChIKey: QDDIHFWHAYYHEQ-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 689.66, ALogP 6.68, HBA 7, HBD 0, PSA 108.65, QED 0.24
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ncccc2C#N)CC1
InChIKey: MEKFLEITCCMIQT-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 689.66, ALogP 6.68, HBA 7, HBD 0, PSA 108.65, QED 0.24
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(CN)n2)CC1
InChIKey: VJMLSEYIFUGJLR-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 693.69, ALogP 6.27, HBA 7, HBD 1, PSA 110.88, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(CN)cn2)CC1
InChIKey: QXJVCBGQTLZWKX-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 693.69, ALogP 6.27, HBA 7, HBD 1, PSA 110.88, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cc(CN)ccn2)CC1
InChIKey: FPBCUKJZFMZDRA-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 4026 nM (pChEMBL 5.389999866485596)
Descriptors: MW 693.69, ALogP 6.27, HBA 7, HBD 1, PSA 110.88, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ncccc2CN)CC1
InChIKey: WUOMPFJUKOHHLL-NSJVFKKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 7744 nM (pChEMBL 5.110000133514404)
Descriptors: MW 693.69, ALogP 6.27, HBA 7, HBD 1, PSA 110.88, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(N)=O)n2)CC1
InChIKey: ROKFGLFVQZCSJL-ZUKKLESISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 707.67, ALogP 5.91, HBA 7, HBD 1, PSA 127.95, QED 0.27
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C(N)=O)cn2)CC1
InChIKey: YVSYXPKSMKSRNP-ZUKKLESISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 707.67, ALogP 5.91, HBA 7, HBD 1, PSA 127.95, QED 0.27
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cc(C(N)=O)ccn2)CC1
InChIKey: UHCAFHQHBCXDJR-ZUKKLESISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 8721 nM (pChEMBL 5.059999942779541)
Descriptors: MW 707.67, ALogP 5.91, HBA 7, HBD 1, PSA 127.95, QED 0.27
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ncccc2C(N)=O)CC1
InChIKey: FHXQSTAKVGGZAL-ZUKKLESISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 4276 nM (pChEMBL 5.369999885559082)
Descriptors: MW 707.67, ALogP 5.91, HBA 7, HBD 1, PSA 127.95, QED 0.27
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)NC)n2)CC1
InChIKey: CAXOSCBOVLZPEH-YDYNHKSESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 721.7, ALogP 6.17, HBA 7, HBD 1, PSA 113.96, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)OC)n2)CC1
InChIKey: OZOQXBOYGFJIDJ-YDYNHKSESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition of interaction with p53 by fluorescence polarization assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 722.68, ALogP 6.59, HBA 8, HBD 0, PSA 111.16, QED 0.18
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1
InChIKey: XIEKMGSSUSEMGG-ZUKKLESISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 708.66, ALogP 6.5, HBA 7, HBD 1, PSA 122.16, QED 0.25
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1
InChIKey: HWDZTPJUIVHFEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 278.31, ALogP 3.62, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: RAYBDIRNWWZVBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.31, ALogP 3.62, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1
InChIKey: NIFJNLTXXJIUNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 340.38, ALogP 4.65, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: GMOKHFJBRPDKDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 340.38, ALogP 4.65, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): CC(O)c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1
InChIKey: YVUUPGPELJCKGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 280.33, ALogP 3.47, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC(O)c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: GNBBESFWSRSLGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 280.33, ALogP 3.47, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(O)c2ccccc2)c1)c1cc2ccccc2[nH]1
InChIKey: RVYZYLPGEYDXNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.4, ALogP 4.5, HBA 2, HBD 3, PSA 65.12, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(O)c2ccccc2)cc1)c1cc2ccccc2[nH]1
InChIKey: YHPXMHDIUBYUFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HCT116 cells coexpressing PI3Kalpha H1047R mutant assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 342.4, ALogP 4.5, HBA 2, HBD 3, PSA 65.12, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1
InChIKey: UHPAFPKCOMSYMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.47, ALogP 4.24, HBA 7, HBD 3, PSA 125.55, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1F
InChIKey: ILBNLHRNSBVYOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.46, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccc(F)c1
InChIKey: NAMHUPSTGXJBQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.46, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccc(F)cc1
InChIKey: HWTHWPBGOLUDQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.46, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccnc1
InChIKey: JTESGLUEGOKQOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.46, ALogP 3.63, HBA 8, HBD 3, PSA 138.44, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccn1
InChIKey: AVXOLCIHZKRJSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.46, ALogP 3.63, HBA 8, HBD 3, PSA 138.44, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccs1
InChIKey: AUPADWFQWOIWBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.5, ALogP 4.3, HBA 8, HBD 3, PSA 125.55, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1nccs1
InChIKey: XKEIGURBFSAWSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.49, ALogP 3.69, HBA 9, HBD 3, PSA 138.44, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cn[nH]c1
InChIKey: ZFTVIODRJLZDMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.44, ALogP 2.96, HBA 8, HBD 4, PSA 154.23, QED 0.3
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2F)cn1
InChIKey: MFGDWGYOUFSTFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.46, ALogP 2.97, HBA 9, HBD 3, PSA 143.37, QED 0.33
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: GOZZYNGIYPRQOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.49, ALogP 3.58, HBA 8, HBD 4, PSA 154.23, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: WCNKFDYACPTVPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.4, ALogP 2.81, HBA 7, HBD 3, PSA 125.55, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: ZCFRMOFRDWXLRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.46, ALogP 3.59, HBA 7, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: PWEHFDUGZVTNNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.4, ALogP 3.74, HBA 7, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: QWFFFUZGWWOIMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.48, ALogP 3.83, HBA 7, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): O=S(=O)(CC1CC1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: YPINALOZMFRIOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.47, ALogP 3.59, HBA 7, HBD 3, PSA 125.55, QED 0.39
Compound (SMILES): CC(C)(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: SMQPPWBGDWYCFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.51, ALogP 4.22, HBA 7, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: KXZXQWZNHDHQET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.5, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: LJGJKSMJLUENHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.46, ALogP 3.59, HBA 7, HBD 3, PSA 125.55, QED 0.41
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: XMFJRQPXMQXCTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.48, ALogP 3.98, HBA 7, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: KASOTWCGKVLVEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 473.51, ALogP 4.37, HBA 7, HBD 3, PSA 125.55, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CC1
InChIKey: SMMQTLKZQUWOFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.44, ALogP 3.34, HBA 7, HBD 3, PSA 125.55, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCC1
InChIKey: JONADRDDUBKXHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.47, ALogP 3.73, HBA 7, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCCC1
InChIKey: JYFROOXDYMGYMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.49, ALogP 4.12, HBA 7, HBD 3, PSA 125.55, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCOC1
InChIKey: FVFZJRXMBNFYKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.47, ALogP 2.97, HBA 8, HBD 3, PSA 134.78, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCCCC1
InChIKey: HELVMFLMFAYVHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 485.52, ALogP 4.51, HBA 7, HBD 3, PSA 125.55, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCOCC1
InChIKey: STVYRNAAKPYOJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 487.49, ALogP 3.36, HBA 8, HBD 3, PSA 134.78, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: DFMZBEXLPWVTSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.44, ALogP 2.65, HBA 7, HBD 3, PSA 128.79, QED 0.42
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: AFSMOIAGUMMQNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.47, ALogP 3.05, HBA 7, HBD 3, PSA 128.79, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: QKCAIQUAPOMAIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.5, ALogP 3.44, HBA 7, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCCC1
InChIKey: KBAJWXYBQYEMSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.48, ALogP 3.19, HBA 7, HBD 3, PSA 128.79, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCCCC1
InChIKey: IZHJQYWDFVOZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 486.51, ALogP 3.58, HBA 7, HBD 3, PSA 128.79, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CC[C@H](O)C1
InChIKey: ZHQDXUJBHCRZBE-NSHDSACASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 488.48, ALogP 2.16, HBA 8, HBD 4, PSA 149.02, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CC[C@@H](O)C1
InChIKey: ZHQDXUJBHCRZBE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 488.48, ALogP 2.16, HBA 8, HBD 4, PSA 149.02, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCOCC1
InChIKey: PVLBWLQBZCGLQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.48, ALogP 2.43, HBA 8, HBD 3, PSA 138.02, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCNCC1
InChIKey: INHDDMDMADEERR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.5, ALogP 2, HBA 8, HBD 4, PSA 140.82, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
InChIKey: VOQXQKBOJZIREZ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 2.76, HBA 7, HBD 2, PSA 102.44, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)F)c3)c2cc1OC
InChIKey: KQNLEEBXJKSLKN-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.32, ALogP 4.33, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cc[nH]c4c3)c2cc1OC
InChIKey: OGFPKVVNBFUOLA-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]ccc34)c2cc1OC
InChIKey: CPYXJGDDEKCTAA-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]cnc34)c2cc1OC
InChIKey: CZHWCGQVANVYIE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4cn[nH]c34)c2cc1OC
InChIKey: YYVINMNNFSLSDT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cn[nH]c4c3)c2cc1OC
InChIKey: LWIRLAKBJYFZRR-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIKey: JWNOYNAROOUTEY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]ncc34)c2cc1OC
InChIKey: JRSPTSLHIPQUCZ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN
InChIKey: RPOPOPGPHYKBQY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 2.87, HBA 7, HBD 3, PSA 102.52, QED 0.62
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN
InChIKey: STYYBYKBDSLCAY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.26, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): CNCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: LXINGPYRHFOCIB-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.13, HBA 7, HBD 3, PSA 88.53, QED 0.55
Compound (SMILES): CNCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BLFVZBOEPKVDQQ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.43, ALogP 3.52, HBA 7, HBD 3, PSA 88.53, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN(C)C
InChIKey: OMKGWBMUCLVMLL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.48, HBA 7, HBD 2, PSA 79.74, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN(C)C
InChIKey: BMQMLUCMERSAAN-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 400.45, ALogP 3.87, HBA 7, HBD 2, PSA 79.74, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(N)cc1
InChIKey: RRSLIYOSFOKPNH-AWEZNQCLSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 307.39, ALogP 2.05, HBA 4, HBD 3, PSA 93.45, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1
InChIKey: DWJJBLYNLOEWGK-HNNXBMFYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.49, ALogP 1.81, HBA 4, HBD 3, PSA 87.46, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC
InChIKey: SXQHCTVKKRKZEF-LEWJYISDSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 472.68, ALogP 4.28, HBA 5, HBD 3, PSA 87.46, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@H]1c1ccccc1SC
InChIKey: SXQHCTVKKRKZEF-SFTDATJTSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 472.68, ALogP 4.28, HBA 5, HBD 3, PSA 87.46, QED 0.37
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccccc1
InChIKey: QAAPGSLXWSJEEX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 261.71, ALogP 1.77, HBA 3, HBD 2, PSA 71.87, QED 0.87
Compound (SMILES): CCNC(=O)c1cc(Cl)cn(Cc2ccccc2)c1=N
InChIKey: ABZUKTGXQOQWLY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki > 940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 289.77, ALogP 2.42, HBA 3, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): CN(C)C(=O)c1cc(Cl)cn(Cc2ccccc2)c1=N
InChIKey: DQPKXUOFRYXKNH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki > 940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 289.77, ALogP 2.37, HBA 3, HBD 1, PSA 49.09, QED 0.93
Compound (SMILES): NC(=O)c1cc(Cl)cn(Cc2ccccc2)c1=O
InChIKey: BZLWHJSCBKGTBU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki > 940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 262.7, ALogP 1.65, HBA 3, HBD 1, PSA 65.09, QED 0.91