lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccccc2)o1
InChIKey: USPQQLCGNXDFDP-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 49150 nM (pChEMBL 4.309999942779541)
Descriptors: MW 229.24, ALogP 2.57, HBA 3, HBD 2, PSA 62.47, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccc(O)cc2)o1
InChIKey: ZXMWCNGIVVSWOO-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 245.23, ALogP 2.27, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccccc2O)o1
InChIKey: JYWPGDYURGSVMW-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 47070 nM (pChEMBL 4.329999923706055)
Descriptors: MW 245.23, ALogP 2.27, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: YCADIXLLWMXYKW-CMDGGOBGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inverse agonist activity at RARalpha (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 404.51, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
InChIKey: MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Nc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: WAYMHLUIMIRXRD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.56, HBA 4, HBD 1, PSA 78.99, QED 0.65
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
InChIKey: PRAUVHZJPXOEIF-AOLYGAPISA-N
Target: Adenylate cyclase (SINGLE PROTEIN), Arthrospira platensis
UniProt: O32393
Assay: Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O.[Na+]
InChIKey: QAGGBZFBKVMTDW-GIQPGJFOSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 9412 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.55, ALogP 0.2, HBA 13, HBD 5, PSA 198.02, QED 0.26
Compound (SMILES): O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O.[Na+]
InChIKey: BVGRZSDZPZVENU-HPLROQDGSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 556.56, ALogP 0.45, HBA 13, HBD 5, PSA 198.02, QED 0.19
Compound (SMILES): O=C1/C(=C/c2cc[n+]([O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: UWSHAGMGNHSICQ-JYRVWZFOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.39, ALogP 3.74, HBA 4, HBD 0, PSA 47.25, QED 0.34
Compound (SMILES): Cc1c(N2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cccc1C(F)(F)F
InChIKey: LNEGIXUMKCYNOV-DHDCSXOGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.44, ALogP 5.12, HBA 4, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): O=C1/C(=C/c2cc(O)c(O)c(O)c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: OOZDRQVHSLZQPK-MLPAPPSSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.4, ALogP 4.23, HBA 6, HBD 3, PSA 81, QED 0.39
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3ccccc3C(F)(F)F)C2=O)cc1
InChIKey: ZSZFASHAQNAWHC-ZROIWOOFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1cccc(/C=C2\SC(=S)N(c3ccc(C(F)(F)F)cc3)C2=O)c1
InChIKey: OIIVMQXUJJLONT-ZROIWOOFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BXSNOMOZPIDWDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: VMEFMXDKUPNZBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: VXJKSHGQYVEYMB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.46, ALogP 4.46, HBA 6, HBD 1, PSA 70.59, QED 0.64
Compound (SMILES): O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: WJLHDOKRJJPUAW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 5.17, HBA 6, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: QEGUQEWDSPAOAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 3.47, HBA 7, HBD 1, PSA 104.5, QED 0.52
Compound (SMILES): Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(F)cc(Cl)c3)ccc2Cl)s1
InChIKey: KUHJNLPHCHGERT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.28, ALogP 5.4, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CC(C)c1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)s1
InChIKey: HSPHBCBJPAUACZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.9, ALogP 6.44, HBA 4, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(C(C)C)s3)c2)c1
InChIKey: PYSDMOIFDZZCNU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.96, ALogP 6.04, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(C3CC3)s2)c1)c1cccc(C(F)(F)F)c1
InChIKey: SDKYEKHDYRDABP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.88, ALogP 6.2, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O
InChIKey: ZYSZQKWXLCILHD-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 389.49, ALogP 3.48, HBA 6, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(OC)cc2)OC1=O
InChIKey: FYIKMDDQKMZVKP-IUXPMGMMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.45, ALogP 3.43, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O
InChIKey: AUFRJRJMEKJNIC-APSNUPSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 414.42, ALogP 4.44, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O
InChIKey: AVBAOMTURCBMEG-APSNUPSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 145.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.42, ALogP 3.33, HBA 7, HBD 1, PSA 115.97, QED 0.21
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(C)cc2)OC1=O
InChIKey: SFBJARSSOSALAS-LSCVHKIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.45, ALogP 3.73, HBA 5, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3c(C)cc(C)cc3C)OC2=O)cc1
InChIKey: ZOIJWFUAAKGRFV-YBFXNURJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 410.47, ALogP 3.54, HBA 6, HBD 1, PSA 82.06, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)OC2=O)cc1
InChIKey: GYKDPGRXKGXJRX-FSJBWODESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.63, ALogP 5.98, HBA 6, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: LZCQMZKJLLEDAV-WJDWOHSUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 414.42, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1
InChIKey: GVSHSWWQUQOCMJ-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.44, ALogP 4.5, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1
InChIKey: RGAHVFHIOCJMLU-WQRHYEAKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.44, ALogP 4.5, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1)c1ccccc1
InChIKey: OKJOXNGVOWTETH-IUXPMGMMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 516.43, ALogP 5.52, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)c1
InChIKey: XXBDTXRLNOWZQH-RQZCQDPDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccccc1C(=O)OCC1(CO)C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)O1
InChIKey: DLAPMOQPJFXTOG-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)cc1
InChIKey: ZMQSMQZDTKLJAQ-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)c1
InChIKey: FSLCQWSZAPTPIV-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: KZRFIVSATZSKSX-HNQUOIGGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 273.24, ALogP 2.3, HBA 5, HBD 2, PSA 80.93, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(Cl)c2Cl)o1
InChIKey: ARBOFPOZABCYOJ-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 25310 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.12, ALogP 3.88, HBA 3, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): COc1cccc(/C=C/c2ccc(C(=O)NO)o2)c1O
InChIKey: GLLHYSARUQFBGV-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 50140 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.26, ALogP 2.28, HBA 5, HBD 3, PSA 91.93, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(C(=O)NO)o2)cc1
InChIKey: MNPXTXIBMBMRDV-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 272.3, ALogP 2.64, HBA 4, HBD 2, PSA 65.71, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NO)o2)ccc1OCc1ccccc1
InChIKey: WAIPGINZUGAKDT-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.39, ALogP 4.16, HBA 5, HBD 2, PSA 80.93, QED 0.49
Compound (SMILES): CC(C)(NC(=O)/C=C/c1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: RUMPQDBLVJMPRQ-OUKQBFOZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.43, HBA 2, HBD 3, PSA 73.99, QED 0.55
Compound (SMILES): c1cc(CN2CCCC2)cc(-c2nnnn2[C@H]2CO[C@@H]3C[C@@H](NCC4CCCCC4)O[C@@H]32)c1
InChIKey: LFRRGQXSMKOSOQ-UARRHKHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 452.6, ALogP 3.16, HBA 8, HBD 1, PSA 77.33, QED 0.69
Compound (SMILES): O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
InChIKey: XGMFVZOKHBRUTL-QURGRASLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: QKLKBJXBLVSOJG-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: QKLKBJXBLVSOJG-UYRXBGFRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: DEQHLCSNLCBPHA-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: DEQHLCSNLCBPHA-NDENLUEZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccc2-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: CSFTUOJCJBCXTN-HMPRVOSNSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 618.63, ALogP 1.76, HBA 13, HBD 5, PSA 212.01, QED 0.17
Compound (SMILES): Nc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: BAMRGJQPDOBSTO-HMPRVOSNSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 618.63, ALogP 1.76, HBA 13, HBD 5, PSA 212.01, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNZLUJQJDPRUTD-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): CCOC(=O)Nc1nc2cc(/C=C/c3ccc(O)cc3)ccc2[nH]1
InChIKey: UMJORYMLIJNHBX-ONEGZZNKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.35, ALogP 4.01, HBA 4, HBD 3, PSA 87.24, QED 0.63
Compound (SMILES): O=C(O)c1cc(/C=C2\SC(=S)N(c3ccccc3C(F)(F)F)C2=O)ccc1O
InChIKey: DQTXDKWFCXXIIL-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.41, ALogP 4.52, HBA 5, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1
InChIKey: YEYBZZKVFPGXIA-RZNTYIFUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.41, ALogP 5.83, HBA 4, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: VQONRQQPIOMWKG-AUWJEWJLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 443.86, ALogP 5.46, HBA 4, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: GMEHQRRCSDAMMH-ZROIWOOFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O
InChIKey: DVMVUFZRIJUMEG-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: PRHJAVVECDASMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.58, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: SLTDOTFVZQLNGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 4.46, HBA 6, HBD 1, PSA 70.59, QED 0.64
Compound (SMILES): CSc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: MRFZXSHNPBBBPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.56, ALogP 4.28, HBA 6, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(F)cc3)ns2)CC1
InChIKey: UYISXRRDVKBHDE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(Cl)cc3)ns2)CC1
InChIKey: ARAUGGCZUKMXPG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 198.17, ALogP 0.98, HBA 5, HBD 3, PSA 86.99, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
InChIKey: LBWFXVZLPYTWQI-IPOVEDGCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)CCc2ccccc2)CCCC1
InChIKey: QFNXOBUNAJDGBU-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 392.5, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCC(CC)(NC(=O)CCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DPQKVMMXFBIGGX-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.52, ALogP 3.22, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2C)OC1=O
InChIKey: KHWLSWOFWKMXML-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.45, ALogP 3.73, HBA 5, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O
InChIKey: HYKHXWSUSMDGMG-GRSHGNNSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.5, ALogP 4.34, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O
InChIKey: LVZRLEYPGJSWRL-XKZIYDEJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.67, ALogP 6.79, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/C(CC)CCCC)C(=O)O1
InChIKey: YFGRZJGPRQXMTL-AQTBWJFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.51, ALogP 4.32, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)C(CC)CCCC)OC1=O)CC
InChIKey: CLXYUHVWGLLPGS-UYRXBGFRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.54, ALogP 4.57, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): O=C1OC(CO)(COC(=O)C2CCCCC2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIKey: NGOWERCTQFNFIK-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 412.4, ALogP 3.89, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIKey: XGVYMJWZCHHEQD-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.36, ALogP 3.62, HBA 5, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1
InChIKey: IWQRFDYXFKEJNP-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.43, ALogP 3.69, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1
InChIKey: YBKRMQXNLAPLJH-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.38, ALogP 3.63, HBA 6, HBD 1, PSA 82.06, QED 0.55
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)c1ccccc1
InChIKey: QDVZQBVBVALMRW-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 448.44, ALogP 4.5, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)c1ccccc1
InChIKey: JFVKHSZMAXYNAF-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 464.44, ALogP 4.38, HBA 6, HBD 1, PSA 82.06, QED 0.46
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1)c1ccccc1
InChIKey: UDKRZRADQHUSKA-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.43, ALogP 3.62, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CN(C)c1ccccc1C(=O)OCC1(CO)C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)O1
InChIKey: FLMRTOQVDYLBOA-LFIBNONCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O)CC
InChIKey: JMKDPOCHTLWPTO-UYRXBGFRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 403.52, ALogP 3.73, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O)CC
InChIKey: VVJHXKZXFGSSSC-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.45, ALogP 3.57, HBA 7, HBD 1, PSA 115.97, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: OTCSXQIUVAXJNR-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.49, ALogP 3.16, HBA 7, HBD 1, PSA 81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-XNTDXEJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-GDNBJRDFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: YNVMEESJFVULDO-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3cccnc3)C(=O)O2)cc1
InChIKey: YNVMEESJFVULDO-SXGWCWSVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: AQBGEPKQGPTWMX-LFIBNONCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccccn2)C(=O)O1
InChIKey: AQBGEPKQGPTWMX-WJDWOHSUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccnc2)C(=O)O1
InChIKey: AZRVQVNCYCMXGY-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cccnc2)C(=O)O1
InChIKey: AZRVQVNCYCMXGY-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccncc2)C(=O)O1
InChIKey: WYHSZXXDFKLCGM-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: KWSSMBHDMXPYIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: NPQDLAMGUSTRMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 280.33, ALogP 3.37, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)ccc2[nH]1
InChIKey: JNNGDPHORQARNC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 282.31, ALogP 2.16, HBA 4, HBD 3, PSA 95.59, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)c(F)cc2[nH]1
InChIKey: ULFIHHOZULSWER-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.38, ALogP 1.92, HBA 5, HBD 4, PSA 116.73, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(F)cc2[nH]1
InChIKey: BZHOCXNKZAJZJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 299.31, ALogP 2.91, HBA 3, HBD 3, PSA 82.7, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(C)cc2[nH]1
InChIKey: PCWGVOYQPPLYQR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1/C=C1\SC(=S)N(c2ccccc2C(F)(F)F)C1=O
InChIKey: VPJHJWGGPVYXKI-ZROIWOOFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1cccc(/C=C2\SC(=S)N(c3ccccc3C(F)(F)F)C2=O)c1
InChIKey: ADDCSEJBWOYUQP-ZROIWOOFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1/C=C1\SC(=S)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: FZFWBDJDXYAVSC-ZROIWOOFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1
InChIKey: PFHLLLPRUFKZMV-AUWJEWJLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.86, ALogP 5.46, HBA 4, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: PZGSAAGYVLUUNY-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.4, ALogP 4.82, HBA 4, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): Cc1ccc(-c2nsc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1
InChIKey: JZURMEWAIKSDNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cccc(-c2nsc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)c1
InChIKey: SXNPCJCDLDAYJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): COc1ccc(-c2nsc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1
InChIKey: QSTJKXSBASUOCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: AJLZUVGTFWUIDB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: RCAFZHFLIBYWGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)C2CCCCC2)OC1=O)CC
InChIKey: BVJLDIOBLWMSQO-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 122.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.5, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)CC
InChIKey: FHHQZFCFVOYPNH-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 311.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.45, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(OC)cc2)OC1=O)CC
InChIKey: DDSDOIFWCWCGPF-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 234.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.48, ALogP 3.67, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC
InChIKey: DFKOVQVZRMOBBJ-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 428.45, ALogP 4.68, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIKey: IGGYDDIASLLQTA-DHDCSXOGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.35, ALogP 4.64, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIKey: BVAXNTPKHDOQQH-DHDCSXOGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.35, ALogP 3.53, HBA 7, HBD 1, PSA 115.97, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1
InChIKey: RTIZMKSGLCTBFX-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.38, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: KZHNJPSVSIMMQK-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.38, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1)c1ccccc1
InChIKey: NDDKHJOXHSQFAW-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.89, ALogP 4.14, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)c1ccccc1
InChIKey: KAYFHQUWYCLXEB-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.34, ALogP 4.25, HBA 5, HBD 1, PSA 72.83, QED 0.5