lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JLNQRKKMVFIJIG-YNJRXQHZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 4115.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RSVKRFJKRDUBHP-DFWGYUQTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3958.81
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GHEKPOPATTZHPU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1PR4 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.69, ALogP 3.58, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant c-Mer (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.34, ALogP 4.01, HBA 6, HBD 0, PSA 68.86, QED 0.46
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccco3)nc(N)c2n1
InChIKey: AQMYJLYXFKJXMD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(Cc3ccccc3O)nc12
InChIKey: LFQIONJTAIBNFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 307.31, ALogP 2.42, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4)cc3n2)o1
InChIKey: WXADNPIZOQQAEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as suppression of CCPA-mediated inhibition of cAMP level by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: ISSQUAKPAHUUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as suppression of CCPA-mediated inhibition of cAMP level by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc3nc(-c4ccc(C)o4)nc(N)c3n2)c1
InChIKey: TWUUVOAFXFRSQO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4F)cc3n2)o1
InChIKey: BRLCUIOYTLHZJF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2)o1
InChIKey: QGMRAKXTMHZKRI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2)o1
InChIKey: BPQMICPWRXHIJI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.79, ALogP 3.68, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4O)cc3n2)o1
InChIKey: LEZBSAGRBMBCGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2)o1
InChIKey: HJZUMFPLMMDYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ccccc12
InChIKey: ZBEAXZAFQYRZBS-YJIIWGRFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at DOR in CD1 mouse vas deferens assessed as pEC50 for DPDPE-induced inhibition of EFS-evoked contractions at 1 uM incubated for 60 mins
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.55, ALogP 5.1, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12
InChIKey: JKBQIULERLAVIF-BQVXCWBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at MOR in Dunkin-Hartley guinea pig ileum assessed as inhibition of EFS-induced contractions incubated for 60 mins
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: UKGROMSNWKWCLS-HJPURHCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.53, ALogP 2.55, HBA 8, HBD 2, PSA 118.23, QED 0.59
Compound (SMILES): O=C(NO)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: CDCGMRYYMQFOPS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 332.4, ALogP 4.01, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: NLOPDNFVGBQPLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: ROYNQMDXPFEFHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.29, ALogP 2.37, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: XJRKOVTYPFIMNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.29, ALogP 2.07, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(F)c(NC(=O)c2ccccc2)c1
InChIKey: UPAYMPOAHXSQCY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.25, ALogP 2.2, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChIKey: BBBOKCZDRCMPOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.71, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Br)c(NC(=O)c2ccccc2)c1
InChIKey: UCRLLMXUASTPGB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.16, ALogP 2.82, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIKey: GUFVTKTWKYLOQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.4, ALogP 2.99, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: NIIYHUNRXQLMBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.37, ALogP 1.98, HBA 9, HBD 2, PSA 130.9, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cncnc21
InChIKey: CSEOONOVPLSZSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 294.32, ALogP 2.8, HBA 7, HBD 1, PSA 95.65, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(C(F)(F)F)c(NC(=O)c2ccccc2)c1
InChIKey: CCCMMGJIXOMUTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.41, ALogP 4.12, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccccc1
InChIKey: IGVRDNCZCPXENL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
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: 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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 708.66, ALogP 6.5, HBA 7, HBD 1, PSA 122.16, QED 0.25
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 10 nM (pChEMBL 8)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483.46, ALogP 2.97, HBA 9, HBD 3, PSA 143.37, QED 0.33
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.52, ALogP 4.51, HBA 7, HBD 3, PSA 125.55, QED 0.37
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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-LLVKDONJSA-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 = 233 nM (pChEMBL 6.630000114440918)
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 in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 488.48, ALogP 2.43, HBA 8, HBD 3, PSA 138.02, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
InChIKey: VOQXQKBOJZIREZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In vitro Kinase Assay: In vitro kinase assays using LRRK WT and LRRK G2019S.
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.42, ALogP 2.76, HBA 7, HBD 2, PSA 102.44, QED 0.68
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccccc1
InChIKey: QAAPGSLXWSJEEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT 1A receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: GPCRScan assay: inhibition of Alpha1A
Measurement: Ki = 1065.37 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
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 binding to N-terminally NL-tagged WDR5 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs NanoBRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: ZTMKXWQYPQYCSC-ISLYRVAYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant His-tagged SENP1 (419 to 644 residues) expressed in Escherichia coli BL21 (DE3) using RanGAP-SUMO as substrate incubated for 10 mins prior to substrate addition followed by further 25 mins incubation by coomassie blue staining based SDS-PAGE/Odyssey infrared scanning assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.52, ALogP 5.94, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): N[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WZANXVXLOKIMAM-SSDOTTSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 189.22, ALogP 0.21, HBA 3, HBD 2, PSA 63.81, QED 0.62
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FHJKGVBVLIXGIQ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 273.38, ALogP 2.14, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CCCN(C)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: SLXIGTACOFFTMI-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 245.33, ALogP 1.6, HBA 3, HBD 1, PSA 41.03, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: SOUMZFCXQXUPKF-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 245.33, ALogP 1.36, HBA 4, HBD 1, PSA 38.96, QED 0.89
Compound (SMILES): CCCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: OCDNUTCRNXSKHR-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.35, ALogP 1.75, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): CN(CCCCNC(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: OJVDNCHTCHUSCE-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.59, ALogP 3.97, HBA 4, HBD 2, PSA 70.13, QED 0.36
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Biochemical activity-MetAP2 using Mn
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Affinity Biochemical interaction (Biochemical activity assay (addition of Mn)) EUB0000303b METAP2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIKey: AWQPMEGCCWPTRI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerization expressed in Escherichia coli BL21/DE3 using HPP as substrate preincubated for 15 mins followed by substrate addition measured for 3 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.35, ALogP 3.56, HBA 5, HBD 1, PSA 51.16, QED 0.88