lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding constant for MAP3K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding constant for MAP3K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6R4
Assay: Binding constant for MAP3K4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding constant for MAP3K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding constant for MAP4K1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding constant for MAP4K1 kinase domain
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding constant for MAP3K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Binding constant for PAK6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Binding constant for PAK7/PAK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Binding constant for PAK7/PAK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding constant for MAP4K1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Binding constant for PAK7/PAK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
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 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Binding constant for PCTK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Binding constant for PCTK1 kinase domain
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Binding constant for PAK7/PAK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Binding constant for PCTK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Binding constant for PCTK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
Assay: Binding constant for DMPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6R4
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
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 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
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 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Ankyrin repeat and protein kinase domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFD2
Assay: Binding constant for ANKK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
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 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding constant for PDGFRA kinase domain
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding constant for PDGFRA kinase domain
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding constant for PDGFRB kinase domain
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding constant for PDGFRB kinase domain
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding constant for PDGFRA kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding constant for PDGFRA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding constant for PDGFRB kinase domain
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding constant for PDGFRB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA kinase domain
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
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 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36