lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(C(F)(F)F)c(NC(=O)c2ccccc2)c1
InChIKey: CCCMMGJIXOMUTG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 342.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: DKTRHHBNSNEPKV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 171.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.31, ALogP 2.46, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: JDZUEQCULNQRQU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.34, ALogP 2.85, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: WKRWYFJYXXBWLI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.34, ALogP 2.91, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRHRACKJKBOJEI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.39, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: CNQMONFWJQCMJW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.31, ALogP 2.08, HBA 5, HBD 3, PSA 96.89, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: BRRUGOHQKBWIIK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 239.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1Cl
InChIKey: ZHEGDDFUTGGACK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 211.16 nM (pChEMBL 6.670000076293945)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: DSWXYOCCSDFQSQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 548.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.18, ALogP 3.37, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: KZDIIWXOZJOZET-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 438.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.34, ALogP 2.47, HBA 5, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1
InChIKey: DFZIVCDTMKHRDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 512.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.31, ALogP 2, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2Cl)cc1
InChIKey: ZYQYZHLRFTUUIF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 235.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1
InChIKey: LRBWQUWEXVLAOU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 214.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.83, ALogP 4.29, HBA 4, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1
InChIKey: HVDKZEVLVRMKJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 448.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.8, ALogP 4.5, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: CNGUERNKNNKCCR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.8, ALogP 4.5, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: NRHLTNNRCQOFMH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.15, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UYUPOQDZJBPUTQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 359.6, ALogP 4.02, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CWISRDFYKNBKMA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 148.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.41, ALogP 4.12, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2ccccc2n1
InChIKey: RLBGLCXAYWCPDM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 582.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 188.19, ALogP 1.35, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccccc1
InChIKey: IGVRDNCZCPXENL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.29, ALogP 2.39, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NO)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: NFEAFZINXHGOQE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.37, ALogP 1.92, HBA 5, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): CC1Sc2ccc(C(=O)NO)cc2NC1=O
InChIKey: GIAXUWZVCYGXKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C1CCSc2ccc(C(=O)NO)cc2N1
InChIKey: IHRMVRSHVCKOFW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): CCOC(=O)CNC(=O)NCc1ccccc1
InChIKey: JOGHOEBNQXZSDF-UHFFFAOYSA-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 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 236.27, ALogP 1.05, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)NCc1cccc(-c2ccncc2N)c1
InChIKey: BMVIHQIQLWPWDF-UHFFFAOYSA-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 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 328.37, ALogP 1.69, HBA 5, HBD 3, PSA 106.34, QED 0.7
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: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 34100 nM (pChEMBL 4.46999979019165)
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: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 276.34, ALogP 0.69, HBA 3, HBD 3, PSA 87.46, QED 0.71
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 CypD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
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: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
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: Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 5120 nM (pChEMBL 5.289999961853027)
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(Oc2cccc(C(=O)O)n2)CC1
InChIKey: XIEKMGSSUSEMGG-ZUKKLESISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MDA231 cells assessed as growth inhibition after 24 hrs by MTT assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 B-Raf V600E mutant (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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (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 473.47, 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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 B-Raf V600E mutant (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 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 B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 B-Raf V600E mutant (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: 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 = 7700 nM (pChEMBL 5.110000133514404)
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: 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 = 2900 nM (pChEMBL 5.539999961853027)
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: 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 = 1700 nM (pChEMBL 5.769999980926514)
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: 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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cn[nH]c4c3)c2cc1OC
InChIKey: LWIRLAKBJYFZRR-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 = 280 nM (pChEMBL 6.550000190734863)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: 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 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 130 nM (pChEMBL 6.889999866485596)
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: 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 = 48 nM (pChEMBL 7.320000171661377)
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: 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 = 100 nM (pChEMBL 7)
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: 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 = 23 nM (pChEMBL 7.639999866485596)
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: 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 = 350 nM (pChEMBL 6.460000038146973)
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: 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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.45, ALogP 3.87, HBA 7, HBD 2, PSA 79.74, QED 0.56
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: 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 = 99 nM (pChEMBL 7)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 261.71, ALogP 1.77, HBA 3, HBD 2, PSA 71.87, QED 0.87
Compound (SMILES): C[C@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-SECBINFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding assay (ADRA1D)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding assay (ADRA1A)
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: BHSUCGLRVZHATB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in insect cells using Ulight-CAGAGAIETDKEYYTVKD as substrate after 90 mins by LANCE assay in presence of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.52, ALogP 4.61, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DJOVLOYCGXNVPI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant in presence of 5-{[(5S)-5-(6-{6-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamidopropanamido]pentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-3-hydroxypropanamido]hexanamido}hexanamido)-5-carbamoylpentyl]carbamoyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by fluorescence polarization assay
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1
InChIKey: LTTBUKSBLZYYJW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 412.47, ALogP 4.01, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1
InChIKey: NULPHCWCUXSUMK-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.52
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCCC1
InChIKey: TYNDNMHQUWAXLU-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCCC1
InChIKey: NTMPIAZHIGNFJM-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.52, ALogP 4.79, HBA 7, HBD 2, PSA 79.74, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCNCC1
InChIKey: MGXSMRPRPKBBNM-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 2.82, HBA 8, HBD 3, PSA 91.77, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCNCC1
InChIKey: NHJZZRYIRFTMKI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCNCC1
InChIKey: ZAKPGDWGZJANCD-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.51