lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
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 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H2047R mutant (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E545K mutant (unknown origin)
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E542K mutant (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin)
Measurement: IC50 = 6917 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 2581 nM (pChEMBL 5.590000152587891)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Binding affinity to DNAPK (unknown origin) by Kinomescan assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to human PI4KCbeta (M1 to M828 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to human VPS34 (S282 to H879 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human mTOR (L1382 to W2549 residues) expressed in mammalian expression system at 10 uM
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Binding affinity to human PI3KC2beta (M1 to L1634 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/recombinant human full length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/recombinant human full length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4EBP1 as substrate measured after 1 hr by Lathascreen method
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His-tagged p85alpha/p110alpha E542K mutant expressed in insect cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His-tagged p85alpha/p110alpha E545K mutant expressed in insect cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha H1047R mutant (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of PI3K p110gamma/p101 (unknown origin) using PIP2/ATP as substrate after 1 hr by kinase glo luminescent assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells incubated for 2 to 4 hrs by UHPLC analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins in presence of NADPH regeneration system by UHPLC method based Lineweaver-Burk double-reciprocal plot analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins in presence of NADPH regeneration system by UHPLC analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human N-terminal GST-tagged mTOR assessed as phosphorylated 4EBP1 by TR-FRET assay
Measurement: IC50 = 2259 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol as substrate measured for 15 to 60 mins by TR-FRET based Adapta universal kinase assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate measured for 15 to 60 mins by TR-FRET based Adapta universal kinase assay
Measurement: IC50 = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in Tscl-/- null mouse MEF assessed as reduction on RPS6 phosphorylation at Ser235/236 residue by alpha-screen assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110 alpha (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110 beta (unknown origin)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110 delta (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110 gamma (unknown origin)
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Biological Assay for PI3K delta: An in vitro assay which determines the ability of a test compound to inhibit PI3K alpha activity: PI3 delta (PIK3CD) kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.An 11-point 3-fold serial dilution of each test compound was prepared in 100% DMSO at 100× final test concentration and subsequently diluted to 1× in the assay (final DMSO concentration=1%). Most Kd's were determined using a compound top concentration=30,000 nM. If the initial Kd determined was <0.5 nM (the lowest concentration tested), the measurement was repeated with a serial dilution starting at a lower top concentration. A Kd value reported as 40,000 nM indicates that the Kd was determined to be >30,000 nM.Binding constants (Kd's) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/(1+(Kd Hill Slope/DoseHill Slope)) The Hill Slope was set to −1. Curves were fitted using a non-linear least square fit with the Levenberg-Marquardt algorithm.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGAMXUGSHMQFKD-BPAMBQHCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.49, ALogP -0.23, HBA 11, HBD 4, PSA 174.71, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kdelta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 2 hrs in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: JVELXRPQMVXDDP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3/NcoR2 (unknown origin) using RHKKAc from p53 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human KDAC3/NcoR2 using acetylated p53 (379 to 382 residues) as substrate by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (95 to 489 residues) expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of human KCNQ1/KCNE1 by blocker ionworks assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NcoR2 using RHKKAc peptide as substrate
Measurement: IC50 = 4948 nM (pChEMBL 5.309999942779541)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length recombinant HDAC3/ NcoR2 using p53 (379 to 382 residues) (RHKK(Ac)AMC) as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GDT tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/recombinant human full length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/recombinant human full length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His-tagged p85alpha/p110alpha E542K mutant expressed in insect cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His-tagged p85alpha/p110alpha E545K mutant expressed in insect cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma/p101 (unknown origin) using PIP2/ATP as substrate after 1 hr by kinase glo luminescent assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): NNc1ncncc1-c1ccccc1
InChIKey: OYAWAJSYDFXHKU-UHFFFAOYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum recombinant N-terminal-His6 tagged CYP51 expressed in Escherichia coli BL21(DE3) by spectrophotometric analysis
Measurement: Kd = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 186.22, ALogP 1.43, HBA 4, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): COc1ccc2c(c1)SCC(N)=N2
InChIKey: NIUQTDFBHDZETA-UHFFFAOYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum recombinant N-terminal-His6 tagged CYP51 expressed in Escherichia coli BL21(DE3) by spectrophotometric analysis
Measurement: Kd = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 194.26, ALogP 1.79, HBA 4, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): c1cc2c3c(cccc3c1)NC(c1cnc[nH]1)N2
InChIKey: IMRAEKLXHIJGIP-UHFFFAOYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum recombinant N-terminal-His6 tagged CYP51 expressed in Escherichia coli BL21(DE3) by spectrophotometric analysis
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 236.28, ALogP 3.1, HBA 3, HBD 3, PSA 52.74, QED 0.61
Compound (SMILES): COC1=C(OC)C(=O)C(CN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: ZFOIEBGTJPYBHD-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.56, ALogP 4.82, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): CCN(CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIKey: RPZDWFVWCRKWPX-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.58, ALogP 5.21, HBA 6, HBD 0, PSA 82.14, QED 0.47
Compound (SMILES): COC1=C(OC)C(=O)C(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: AGARXQQSWHASHI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.53, ALogP 4.48, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): COC1=C(OC)C(=O)C(CC(=O)N(C)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: JOTGQESSATXBCF-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.56, ALogP 5.1, HBA 6, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): CCCCc1ccc(Oc2ccc(C(=O)N(C)CC3=C(C)C(=O)C(OC)=C(OC)C3=O)cc2)cc1
InChIKey: LCWHXSKIEDVNCM-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 477.56, ALogP 4.87, HBA 6, HBD 0, PSA 82.14, QED 0.45
Compound (SMILES): COC1=C(OC)C(=O)C(CCN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: XIHXDZDCIKVGLX-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.58, ALogP 5.21, HBA 6, HBD 0, PSA 82.14, QED 0.47
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: AHZRATHNZGOJJY-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 547.69, ALogP 6.77, HBA 6, HBD 0, PSA 82.14, QED 0.22
Compound (SMILES): CCCCCCCCCCC(=O)N(C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIKey: RUTYTTWZQQJIMD-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 393.52, ALogP 3.95, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIKey: VLUVBGTUZSNYDV-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.4, ALogP 4.48, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChIKey: IUQAXCIUEPFPSF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM109 using HPPA as substrate after 10 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.82, ALogP 2.94, HBA 6, HBD 0, PSA 94.58, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QFRQTCDVQNVWDI-SUNZBBGGSA-N
Target: Voltage-dependent calcium channel alpha-1 subunit (SINGLE PROTEIN), Blattella germanica
UniProt: O18323
Assay: Inhibition of voltage-gated calcium channel Cav-mediated late-sustained current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 3629.3
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: BMZVQAWCJXIJDE-WMYNLDKDSA-N
Target: Voltage-dependent calcium channel alpha-1 subunit (SINGLE PROTEIN), Blattella germanica
UniProt: O18323
Assay: Inhibition of voltage-gated calcium channel Cav-mediated late-sustained current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 3679.32