lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(F)cc1)=N/O
InChIKey: PNAXKQULYKYSHF-GXDHUFHOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 256.3, ALogP 1.24, HBA 4, HBD 3, PSA 61.69, QED 0.32
Compound (SMILES): CSc1ccc(C/C(=N\O)C(=O)NCCS)cc1
InChIKey: MNDILBCXGQBZIU-SDNWHVSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.41, ALogP 1.83, HBA 5, HBD 3, PSA 61.69, QED 0.25
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCS)cc1I
InChIKey: UGWIIYINTVVFGS-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.23, ALogP 1.72, HBA 5, HBD 3, PSA 70.92, QED 0.23
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(F)c(Br)c1)=N/O
InChIKey: VFTXFIQHRQEGIB-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.2, ALogP 2.01, HBA 4, HBD 3, PSA 61.69, QED 0.33
Compound (SMILES): CSc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIKey: RZPJUWCDCDTEMF-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.3, ALogP 2.59, HBA 5, HBD 3, PSA 61.69, QED 0.24
Compound (SMILES): COc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC
InChIKey: QBEUTNOGJIPQFR-MHWRWJLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.26, ALogP 1.73, HBA 6, HBD 3, PSA 80.15, QED 0.2
Compound (SMILES): COc1cc(C/C(=N\O)C(=O)NCCS)cc(Br)c1OC
InChIKey: PAPCJCGIRQZAGN-MHWRWJLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.26, ALogP 1.89, HBA 6, HBD 3, PSA 80.15, QED 0.29
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCS)cc1OC
InChIKey: RMUZEQHUFXOWEH-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.36, ALogP 1.12, HBA 6, HBD 3, PSA 80.15, QED 0.3
Compound (SMILES): O=C(NCCS)/C(Cc1cccc([N+](=O)[O-])c1)=N/O
InChIKey: YAVPNUGYHWOYGI-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.31, ALogP 1.01, HBA 6, HBD 3, PSA 104.83, QED 0.24
Compound (SMILES): O=C(NCCS)/C(Cc1cc(Br)cc([N+](=O)[O-])c1)=N/O
InChIKey: JRIHQTWEWLQFRY-GXDHUFHOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.2, ALogP 1.78, HBA 6, HBD 3, PSA 104.83, QED 0.24
Compound (SMILES): O=C(NCCS)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
InChIKey: AHMDLJINAVKCDM-OQLLNIDSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.1, ALogP 2.34, HBA 5, HBD 4, PSA 81.92, QED 0.26
Compound (SMILES): COc1cc(C/C(=N\O)C(=O)NCCS)ccc1SC
InChIKey: RIWCSEUOIPXWOB-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.43, ALogP 1.84, HBA 6, HBD 3, PSA 70.92, QED 0.24
Compound (SMILES): CN(C)c1ccc(C/C(=N\O)C(=O)NCCS)cc1
InChIKey: RCQDHDRLCNSWAD-NTCAYCPXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 281.38, ALogP 1.17, HBA 5, HBD 3, PSA 64.93, QED 0.32
Compound (SMILES): CN(C)c1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIKey: PBCYKCOIPVXISI-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.28, ALogP 1.93, HBA 5, HBD 3, PSA 64.93, QED 0.31
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2O)S1
InChIKey: IZVVCHFDGJEVTB-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of Homo sapiens (human) arylamine N-acetyltransferase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIKey: FJAOHSBTUVUJTC-DMDYGQEQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat Cav2.2 expressed in HEK293 cells under inactivating depolarizing conditions at holding potential of -115mV and stepped to 0 mV once every 15 seconds by whole cell patch clamp assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 490.65, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XBROHMNXVHEVJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 307.33, ALogP 1.91, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: TUFKJBLZVGPEAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.32, ALogP 2.05, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MFOAVNTXCHPXMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: GFTIIZOQGNWJOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.23, ALogP 2.68, HBA 4, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: NUXDIUJRAZEEGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.23, ALogP 2.52, HBA 4, HBD 3, PSA 110.52, QED 0.64
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QEZZEWBRAXYKME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: OJQDPXLMKPLZFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.36, ALogP 1.92, HBA 5, HBD 3, PSA 119.75, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDGDTYXPQJTSNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HDPJLNUUPQEZJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: OHYPSOMCJGAUFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 397.28, ALogP 2.61, HBA 4, HBD 3, PSA 110.52, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: YMBTXUQHYPVEMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.46, ALogP 3.5, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: BGURBSUNICIDAK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 335.39, ALogP 1.63, HBA 4, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YSKYPWKIZVHERB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.33, ALogP 1.82, HBA 6, HBD 3, PSA 153.66, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: JYJCBMGAIGSQFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.4, ALogP 1.98, HBA 5, HBD 3, PSA 113.76, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: RZLWFYRRJBCINR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.3, ALogP 2.33, HBA 4, HBD 3, PSA 110.52, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: HGVHSNXRZYOTPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.39, ALogP 2.53, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KCPLKDIULNNYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AIRAKQOXEIFHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIKey: JQNKTKMEJUJUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.21, ALogP 2.95, HBA 4, HBD 3, PSA 110.52, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIKey: TUPLRCXIILJOKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 410.67, ALogP 3.87, HBA 4, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UJZSCIYBFDLVFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.46, ALogP 2.36, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HRNVEWJUAQCSBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.22, ALogP 3.22, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: DHDWGNGZXIUYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: XHTGRFBIHWSAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.31, ALogP 2.19, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c(C)c1
InChIKey: GBCLVBGBUWXYHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: IBEFZIYKUFEEEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: NFUCEOQMBSDLLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DSXXTEFWYKBSEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QGHXALKJWBYFLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: NNILPWIOCNHOKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XIWDINBVTQFNPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.46, ALogP 3.49, HBA 5, HBD 3, PSA 119.75, QED 0.55
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: LUQXIYMXRZWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: TVOOLZYASKFLSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.38, ALogP 2.31, HBA 5, HBD 3, PSA 119.75, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KWEBYPYSJJQFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.39, ALogP 1.9, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC
InChIKey: UNCWKKAXUDLWHL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.98, ALogP 4.67, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21
InChIKey: UTPGMJXBHKIZDL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.98, ALogP 4.67, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
InChIKey: GLGNXYJARSMNGJ-VKTIVEEGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc21
InChIKey: RLDIJFHXXAQFAJ-CMLPYJLWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)c2OC
InChIKey: NXKBBURYGABXCP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 545.07, ALogP 4.57, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC)cc21
InChIKey: RPLNJVBSDCLPJC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 545.07, ALogP 4.57, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC
InChIKey: YEFKWCQOENUXOA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 544.08, ALogP 5.5, HBA 8, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc21
InChIKey: ZNWUBQNDIPEESB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.08, ALogP 5.5, HBA 8, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: HSWJYBAKPBFSOV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 (unknown origin) using H1F1-alpha CODD as substrate
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.52, ALogP 4.15, HBA 4, HBD 1, PSA 65.54, QED 0.64
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1nccc(O)n1
InChIKey: CXBWIISLEGGOOQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cccc(O)n1
InChIKey: YZUQNCNVNAULOA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 (unknown origin) using H1F1-alpha CODD as substrate
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.59, ALogP 4.86, HBA 6, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1
InChIKey: OMRUHMMHFQEGRU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccnc(O)n1
InChIKey: XEBIKXNLTIXWSW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccc(O)nn1
InChIKey: QIGQORKIIZXLEM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3C(=O)O)ncn1
InChIKey: KKLAEPSPALTSJH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578.63, ALogP 4.17, HBA 8, HBD 1, PSA 129.06, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 564.6, ALogP 4.26, HBA 8, HBD 2, PSA 140.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: UDDLGZQDALRQID-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ARCCMXIHDKFBOJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4C(=O)O)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: GSKYNYTYBPKISP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4Cl)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: LZELSEPAXCUBKS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(Cl)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FAJZUSKJMKJEFQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated dopamine reuptake
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): COc1ccc(/C=C/c2ccccc2OC)c(OC)c1
InChIKey: BYIGCKROPGDQRX-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MSSJGFVZLYCDOA-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 483.53, ALogP -0.4, HBA 12, HBD 5, PSA 193.91, QED 0.17
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(Cl)cc1
InChIKey: YZTPXKMADXYVOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: NTUAWRQDBAVJLK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 596.62, ALogP 4.7, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KAPZNJYOKZDXPF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DACGAATZKIWONI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(C3CCCCC3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: ZREIKOVBKPAVMW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.64, ALogP 4.94, HBA 7, HBD 1, PSA 102.76, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(N3CCC3=O)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: OQZGBAAWFMGASB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 513.56, ALogP 2.63, HBA 8, HBD 1, PSA 123.07, QED 0.41
Compound (SMILES): C[C@@H]1OC(C)(C)O[C@H]1C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: FATWEDBJJYSZOL-XLDGYAMZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): Nc1nc(S(=O)(=O)CCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DRFSZHYHGYDGMT-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.53, ALogP -1.72, HBA 13, HBD 5, PSA 228.05, QED 0.17
Compound (SMILES): Nc1nc(SCCc2ccc(C(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OATSKNIBVCRQCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.47, ALogP 0.05, HBA 11, HBD 5, PSA 176.84, QED 0.24
Compound (SMILES): Nc1nc(SCC(=O)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBCOOMVAWMAWKA-TZQXKBMNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.35, ALogP -1.8, HBA 11, HBD 5, PSA 176.84, QED 0.3
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 3.39, HBA 4, HBD 3, PSA 96.84, QED 0.65
Compound (SMILES): C=CCCC(=O)Nc1ccc(C(=O)N2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: OWHBIYPVUQYBPR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.46, ALogP 2.37, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N3CCc4nc(C(=O)NO)sc4C3)cc2)cc1
InChIKey: MUFLGCDHPGLRNJ-NYYWCZLTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.53, ALogP 3.12, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3nc(C(=O)NO)sc3C2)cc1)c1ccc(-c2ccccc2)s1
InChIKey: FGGKPKQDDAAFDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.59, ALogP 4.44, HBA 7, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: CBURELMOKMIBNL-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.48, ALogP 1.84, HBA 6, HBD 3, PSA 94.56, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCN2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: PCYQTUOAMLWLBY-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 416.5, ALogP 1.85, HBA 7, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): O=C(NCCCN1CCc2nc(C(=O)NO)sc2C1)c1ccc(-c2ccccc2)s1
InChIKey: UNAMALAEOWCFPX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.57, ALogP 3.17, HBA 7, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: IWJUPSSAMNLEFD-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 23180 nM (pChEMBL 4.630000114440918)
Descriptors: MW 400.5, ALogP 2.23, HBA 6, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: IHGNHBSRLZAZHQ-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 430.53, ALogP 2.24, HBA 7, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCc2nc(C(=O)NO)sc2C1)c1ccc(-c2ccccc2)s1
InChIKey: NCBNNZIQLTWXDS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.59, ALogP 3.56, HBA 7, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): C=CCCC(=O)Nc1ccc(C(C)N2CCc3nc(C(=O)NO)sc3C2)cn1
InChIKey: WKJHHYTZCOBXBE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 401.49, ALogP 2.68, HBA 7, HBD 3, PSA 107.45, QED 0.37
Compound (SMILES): CC(c1ccc(NC(=O)/C=C/c2ccccc2)nc1)N1CCc2nc(C(=O)NO)sc2C1
InChIKey: WQKUDUNZTFANRI-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.54, ALogP 3.43, HBA 7, HBD 3, PSA 107.45, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C(C)N3CCc4nc(C(=O)NO)sc4C3)cn2)cc1
InChIKey: RXBALWDUSRVLFZ-BJMVGYQFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 479.56, ALogP 3.44, HBA 8, HBD 3, PSA 116.68, QED 0.27
Compound (SMILES): CC(c1ccc(NC(=O)c2ccc(-c3ccccc3)s2)nc1)N1CCc2nc(C(=O)NO)sc2C1
InChIKey: UXUZFHWWBOGYPU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 505.63, ALogP 4.76, HBA 8, HBD 3, PSA 107.45, QED 0.26
Compound (SMILES): CC(C)N(C(=O)/C=C/c1ccccc1)c1cccc(CN2CCc3nc(C(=O)NO)sc3C2)c1
InChIKey: RXIWHWGDUAVETL-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 476.6, ALogP 4.28, HBA 6, HBD 2, PSA 85.77, QED 0.3
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCCNCC2)n1
InChIKey: DZBJTZXFZCERBJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 297.36, ALogP 1.09, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCNCC2)n1
InChIKey: GLHNMQILKIFCNS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 283.34, ALogP 0.7, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): CC(C)C[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: VVHIKEQUOUROGD-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 339.44, ALogP 2.11, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cl)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: FDFNBRWULOMEEQ-ZDUSSCGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 373.89, ALogP 2.77, HBA 6, HBD 2, PSA 84.14, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CQBKEYNDDXJYNG-INIZCTEOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.51, ALogP 2.99, HBA 6, HBD 2, PSA 84.14, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OC(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CNXKJMKQJSETCG-ZDUSSCGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.45, ALogP 2.72, HBA 7, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: RRVDGFUPCMKXQB-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 437.47, ALogP 3.06, HBA 7, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCc1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N
InChIKey: COHIPYSTFCKVTM-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 381.52, ALogP 3.07, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(-c3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: REZJFFFRLYLHFH-IBGZPJMESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 415.54, ALogP 3.78, HBA 6, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cc3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: BJEJWLKDOXDVKI-NRFANRHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 429.57, ALogP 3.7, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): Cc1cc(C(=O)c2cccnc2N)nc(N2CCN[C@@H](CC(C)C)C2)c1
InChIKey: YOSWNJPQIDFLAM-HNNXBMFYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.47, ALogP 2.42, HBA 6, HBD 2, PSA 84.14, QED 0.8