lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of human PRKG1 assessed as inhibition constant in presence of ATP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3 assessed as inhibition constant in presence of ATP
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human PRK1 assessed as inhibition constant in presence of ATP
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human FGR assessed as inhibition constant in presence of ATP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human PKCgamma assessed as inhibition constant in presence of ATP
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2 in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2 in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 in presence of ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of human RSK1 in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta in presence of ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES1 in presence of ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN in presence of ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta-II in presence of ATP
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of human PKD2 (PRKD2) in presence of ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC in presence of ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKa in presence of ATP
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta1 in presence of ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKCmu in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of human PRKG1 in presence of ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human PRK1 in presence of ATP
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human FGR in presence of ATP
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human PKCgamma in presence of ATP
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 in presence of ATP by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2 in presence of ATP by cellular assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2 in presence of ATP by cellular assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 in presence of ATP by cellular assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of human RSK1 in presence of ATP by cellular assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta in presence of ATP by cellular assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES1 in presence of ATP by cellular assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN in presence of ATP by cellular assay
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta-II in presence of ATP by cellular assay
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of human PKD2 (PRKD2) in presence of ATP by cellular assay
Measurement: IC50 = 1911 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of human RSK3 in presence of ATP by cellular assay
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC in presence of ATP by cellular assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKa in presence of ATP by cellular assay
Measurement: IC50 = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta1 in presence of ATP by cellular assay
Measurement: IC50 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKCmu in presence of ATP by cellular assay
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of human PRKG1 in presence of ATP by cellular assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3 in presence of ATP by cellular assay
Measurement: IC50 = 3603 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human PRK1 in presence of ATP by cellular assay
Measurement: IC50 = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human FGR in presence of ATP by cellular assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human PKCgamma in presence of ATP by cellular assay
Measurement: IC50 = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of GST-tagged PAK4 (291 to 591 residues) (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of recombinant PAK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant PAK4 (unknown origin)
Measurement: IC50 ~ 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Inhibition of recombinant PAK5 (unknown origin)
Measurement: IC50 ~ 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Inhibition of recombinant PAK6 (unknown origin)
Measurement: IC50 ~ 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins followed by substrate and ATP addition
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 assessed as inhibition constant in presence of ATP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 in presence of ATP by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins followed by substrate and ATP addition
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 assessed as inhibition constant in presence of ATP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of human AMPK alpha1/beta1/gamma1 in presence of ATP by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC1c2cn[nH]c2-c2sccc21
InChIKey: KWXRZCJBVNGGSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.52, ALogP 2.48, HBA 5, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2cccc(O)c2)c2ccccc12.[I-]
InChIKey: YZLLFCNDIDNYIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc(O)cc2)c2ccccc12.[I-]
InChIKey: ZHNGKJKONMFCDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1.[I-]
InChIKey: QUEYEZKODGAOHW-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 309.43, ALogP 3.9, HBA 2, HBD 0, PSA 14.16, QED 0.65
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1O.[I-]
InChIKey: XQRTZCAMHDARLU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.43, ALogP 3.61, HBA 3, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): COc1cc(Cn2cc(C[N+](C)(C)C)c3ccccc32)ccc1O.[I-]
InChIKey: ORESPHHOHJZDIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.43, ALogP 3.61, HBA 3, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1OC.[I-]
InChIKey: YBFGMDSBFKIMRK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 339.46, ALogP 3.91, HBA 3, HBD 0, PSA 23.39, QED 0.64
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12.[I-]
InChIKey: AMTCKKYIUQNKBR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.42, ALogP 3.62, HBA 3, HBD 0, PSA 23.39, QED 0.68
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc([N+](C)(C)C)cc2)c2ccccc12.[I-].[I-]
InChIKey: CSTPIRQRFKKZKX-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.51, ALogP 4.09, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O
InChIKey: JFNZARXEQFMZKB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 473.91, ALogP 6.38, HBA 4, HBD 2, PSA 87.07, QED 0.32
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(Br)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O
InChIKey: CXSPXRUTZOJKMN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 518.36, ALogP 6.49, HBA 4, HBD 2, PSA 87.07, QED 0.29
Compound (SMILES): CCCCCCCc1ccc(CN(C(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: RDLYQOIEUKHWIS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 537.66, ALogP 8.24, HBA 4, HBD 2, PSA 87.07, QED 0.17
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O
InChIKey: ZJMHQDKLWUWPDR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 521.61, ALogP 7.78, HBA 4, HBD 2, PSA 87.07, QED 0.25
Compound (SMILES): CCCCCCCc1ccc(CN(C(=O)c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: LQDGTYLTHOBMHL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 445.56, ALogP 6.45, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): CCCCCCCc1ccc(CN(C(=O)c2cccc(OC)c2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: KMPPEYRCQGRKNP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 475.59, ALogP 6.46, HBA 4, HBD 2, PSA 87.07, QED 0.29
Compound (SMILES): COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: PTOIOZFPJXTDHP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 595.07, ALogP 5.27, HBA 6, HBD 2, PSA 124.45, QED 0.26
Compound (SMILES): CCCCCCCc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: KZBQGDDNHJIOEV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 646.78, ALogP 7.26, HBA 5, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): O=C(O)c1cc(N(Cc2cccc(-c3ccncc3)c2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: QQJOPOZIJVZASH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 683.79, ALogP 7.24, HBA 6, HBD 2, PSA 128.11, QED 0.14
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: QAHIHEMQZGBWRT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 691.81, ALogP 6.02, HBA 7, HBD 2, PSA 127.69, QED 0.16
Compound (SMILES): CN(CC(=O)N(Cc1cccc(-c2ccncc2)c1)c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JIAPMUMCZLEFRR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 607.69, ALogP 5.67, HBA 6, HBD 2, PSA 128.11, QED 0.21
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(P(=O)(O)O)cc1
InChIKey: SVCUVORFUQFTPH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 541.58, ALogP 7.18, HBA 3, HBD 2, PSA 87.07, QED 0.23
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(CP(=O)(O)O)cc1
InChIKey: CIRONZYDBTVXBI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 555.61, ALogP 8.05, HBA 3, HBD 2, PSA 87.07, QED 0.2
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1cccc(CP(=O)(O)O)c1
InChIKey: HQOQWRRFIWBDDO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 555.61, ALogP 8.05, HBA 3, HBD 2, PSA 87.07, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(O)c(C(=O)O)c2)Cc2ccccc2)cc1
InChIKey: DKVFONITEVMLKW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 579.07, ALogP 5.48, HBA 5, HBD 2, PSA 115.22, QED 0.26
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: HKSLGCBMWZELJQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 641.15, ALogP 6.84, HBA 5, HBD 2, PSA 115.22, QED 0.16
Compound (SMILES): COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QHVIBLJRWVFJDO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 636.73, ALogP 6.19, HBA 6, HBD 2, PSA 124.45, QED 0.17
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: FEWDQPJWASAIOG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 688.85, ALogP 8.23, HBA 5, HBD 2, PSA 115.22, QED 0.14
Compound (SMILES): CCCCCCCc1ccc(CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FUZZYTIIVAZAPS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 704.89, ALogP 8.69, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): CC(C)Cc1ccc(CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FDBOFZCBJGLYML-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 662.81, ALogP 7.38, HBA 5, HBD 2, PSA 115.22, QED 0.14
Compound (SMILES): CN(CC(=O)N(Cc1ccccc1)c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LUMNCVOLOOOFDL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 530.6, ALogP 4.61, HBA 5, HBD 2, PSA 115.22, QED 0.33
Compound (SMILES): CN(CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZXBGTDFTABSKMK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 565.05, ALogP 5.26, HBA 5, HBD 2, PSA 115.22, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: PTAQXAOGPHGSTK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NGRNQSQDPRHVNO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 612.75, ALogP 6.66, HBA 5, HBD 2, PSA 115.22, QED 0.21
Compound (SMILES): CCCCCCCc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: MTRCPCQGQASARU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 628.79, ALogP 7.12, HBA 5, HBD 2, PSA 115.22, QED 0.14
Compound (SMILES): CC(C)Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FPYWTHVZVCCUJI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 621.16, ALogP 6.46, HBA 5, HBD 2, PSA 115.22, QED 0.2
Compound (SMILES): CN(CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DNNRGXAOJUMFGM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 599.49, ALogP 5.92, HBA 5, HBD 2, PSA 115.22, QED 0.25
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: CUGCUQWRWBVHRP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization after 60 mins by fluorescence polarization assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 606.7, ALogP 6.18, HBA 5, HBD 2, PSA 115.22, QED 0.19
Compound (SMILES): C[n+]1cccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)c1.[I-].[I-]
InChIKey: DJAHMDFPFZRAPV-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 295.43, ALogP 2.72, HBA 1, HBD 0, PSA 8.81, QED 0.52
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccccc2)c2ccccc12.[I-]
InChIKey: YLNNOEALEHHOKE-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.41, ALogP 3.9, HBA 1, HBD 0, PSA 4.93, QED 0.64
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3OCc3ccccc3Cl)nc12
InChIKey: KNCKGFQSMLPZLS-WYMLVPIESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.87, ALogP 6.34, HBA 3, HBD 1, PSA 42.35, QED 0.43
Compound (SMILES): Cc1cncc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1
InChIKey: HDWQDGWOFZBTMP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.54, ALogP 6.42, HBA 5, HBD 2, PSA 67.27, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)c(OCc2ccc(Cl)cc2Cl)c1
InChIKey: OOTPGGWGGFGWFC-SAEPALGJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 661.59, ALogP 8.01, HBA 11, HBD 3, PSA 121.96, QED 0.08
Compound (SMILES): O=C(N/N=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1cc2ccccc2o1
InChIKey: NAHRMRHLNYEMIV-WGARJPEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.44, ALogP 5.11, HBA 6, HBD 1, PSA 102.67, QED 0.23