lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to BRD8 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Tyrosine-protein kinase BAZ1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIG0
Assay: Binding affinity to BAZ1B in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4406 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to KAT2A in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to KAT2B in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin basic protein as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to TAF1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 2.385 nM (pChEMBL 8.619999885559082)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to N-terminal GST tagged human ATAD2 expressed in Escherichia coli by ITC analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to human CLK1 assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to KAT2A in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to human GSK-3beta assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 474.59 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to KAT2B in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to TAF1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDt containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2(unknown origin) by peptide FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 containing BD2 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 containing BD2 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDt containing BD2 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cysteine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49589
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15131
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
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 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44