lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2 in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3-CA in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PIK3-CB in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(CC(=O)N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: UBKCVLVAEFXGTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.58, ALogP 2.93, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2C#N)s1
InChIKey: KZKOIZXRAQJRPY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)s1
InChIKey: AEIHOULIOWEFLO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: SSEDQERECATUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 485.6, ALogP 2.89, HBA 10, HBD 2, PSA 133.13, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(O)cc3)ncc2C#N)s1
InChIKey: YVRLFXOPNVVCQT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: QRTGRZYUIZLJET-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 6185 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.66, ALogP 4.38, HBA 9, HBD 2, PSA 109.34, QED 0.37
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 9835 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): CC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: WUTFIZGMCPBYJH-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.53, ALogP 4.24, HBA 7, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): CN(C)c1cc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: KYTXECUUMFOJRX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 472.98, ALogP 5.04, HBA 5, HBD 0, PSA 75.01, QED 0.39
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccc(Cl)cc21)[n+]1ccc(N(C)C)cc1
InChIKey: KDDWKTNTLVPEKK-OBGWFSINSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 520.03, ALogP 5.08, HBA 6, HBD 0, PSA 77.52, QED 0.2
Compound (SMILES): N#CC(C#N)=CC(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccccc1
InChIKey: HOHBQNAWFCWUFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 395.47, ALogP 4.32, HBA 4, HBD 0, PSA 71.77, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccccc1
InChIKey: CXEDTQSCJALFCZ-FBMGVBCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.52, ALogP 4.36, HBA 5, HBD 0, PSA 74.28, QED 0.25
Compound (SMILES): Cc1ccc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: JMQAGOWKJJHZCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.49, ALogP 4.63, HBA 4, HBD 0, PSA 71.77, QED 0.47
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1cccc(C)c1
InChIKey: FAVCRYDLGKLUGA-XDJHFCHBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.55, ALogP 4.67, HBA 5, HBD 0, PSA 74.28, QED 0.24
Compound (SMILES): COc1cc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: WNFSEIBCHUWDCL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 425.49, ALogP 4.33, HBA 5, HBD 0, PSA 81, QED 0.46
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccc(OC)cc1
InChIKey: UWFLKHATQNJOEL-FBMGVBCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 472.55, ALogP 4.37, HBA 6, HBD 0, PSA 83.51, QED 0.23
Compound (SMILES): Cc1cc(C)c[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: XHBWDRRIQAKKCL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.52, ALogP 4.94, HBA 4, HBD 0, PSA 71.77, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1cc(C)cc(C)c1
InChIKey: PNACQZUJZSWXRE-XSFVSMFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.57, ALogP 4.97, HBA 5, HBD 0, PSA 74.28, QED 0.23
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: RIGTWZAGERHMSK-SLRVYWAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.6
Compound (SMILES): CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.6, ALogP 5.83, HBA 7, HBD 0, PSA 61.11, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC(C)CC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CJJVEBPDCNORIO-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.53, ALogP 5.95, HBA 6, HBD 0, PSA 51.88, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: SIUDNGCUICYLLX-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: DQOYEQSNDJFFKT-PXLXIMEGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.54, ALogP 5.14, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RCGSXNNEINRPEU-KGENOOAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KITPIUFCIAUCKI-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GYAZOBIEKWKUTN-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KASYJQGZUCQXQO-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: BXWJGRFAZAHTIZ-XOYGFPHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: VOAVANGLSKPOPN-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PZZGJFDIBVUQCH-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CKKKIXYHRVRAEH-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: NHQULVGPUDQTSC-NOPGXUSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CKRJBOFKEZOVOC-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(Cl)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YYYVNYIGLZPZOD-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: IFGWJEDKGZEEME-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.8, HBA 6, HBD 0, PSA 51.88, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: NODMPVOFKZYCDL-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.53, ALogP 4.94, HBA 6, HBD 0, PSA 51.88, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YRGMMCOPNXRHSC-QYAMMSNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): N#CC(C#N)=CC=C1C=CN(CC(=O)N2c3ccccc3Sc3ccccc32)C=C1
InChIKey: FWYQIYLATQRXDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.49, ALogP 5.06, HBA 5, HBD 0, PSA 71.13, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(CC(=O)N2c3ccccc3Sc3ccccc32)C=C1
InChIKey: MYGSHGWLQCOIII-NDENLUEZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.54, ALogP 5.1, HBA 6, HBD 0, PSA 73.64, QED 0.35
Compound (SMILES): N#CC(C#N)=C/C=C1\C=CC=CN1CC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PUPIHBMIRURKCE-CPNJWEJPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.49, ALogP 5.06, HBA 5, HBD 0, PSA 71.13, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1/C=CC=CN1CC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: AJGHQAYNARSUHK-FANOUHKGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 455.54, ALogP 5.1, HBA 6, HBD 0, PSA 73.64, QED 0.35
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(CC(=O)N(CC)CC)C=C1
InChIKey: YDHHIMIERCZUBA-PXNMLYILSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 43090 nM (pChEMBL 4.369999885559082)
Descriptors: MW 329.4, ALogP 2.14, HBA 5, HBD 0, PSA 73.64, QED 0.41
Compound (SMILES): CN(C)c1cc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: SJWBKFOWVMPQNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 438.54, ALogP 4.38, HBA 5, HBD 0, PSA 75.01, QED 0.45
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccc(N(C)C)cc1
InChIKey: HFNIXJAPTHGHLT-HTXNQAPBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 485.59, ALogP 4.42, HBA 6, HBD 0, PSA 77.52, QED 0.22
Compound (SMILES): CN(C)c1cc[n+](C(/C=C/C(=O)O)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: XKNDISMHCYSUTG-VAWYXSNFSA-O
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 86490 nM (pChEMBL 4.059999942779541)
Descriptors: MW 432.53, ALogP 4.05, HBA 4, HBD 1, PSA 64.73, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(Cl)ccc1O
InChIKey: XHNSTUXYNVYHBA-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta catenin/Tcf4 (unknown origin) protein protein interaction measured after 24 hrs by TOP-flash luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(CC(=O)N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: UBKCVLVAEFXGTJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.58, ALogP 2.93, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2C#N)s1
InChIKey: KZKOIZXRAQJRPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)s1
InChIKey: AEIHOULIOWEFLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: SSEDQERECATUBR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.6, ALogP 2.89, HBA 10, HBD 2, PSA 133.13, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(O)cc3)ncc2C#N)s1
InChIKey: YVRLFXOPNVVCQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: QRTGRZYUIZLJET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.66, ALogP 4.38, HBA 9, HBD 2, PSA 109.34, QED 0.37
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): CC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: WUTFIZGMCPBYJH-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.53, ALogP 4.24, HBA 7, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71