lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Binding constant for ACVR2A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-1 in human A-431 cells assessed as inhibition of autophosphorylation of HER-1 incubated for 90 mins followed by EGF stimulation measured after 10 mins in presence of anti-EGFR Ab5 by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92499
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding constant for AKT2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) in human GIST882 cells assessed as inhibition of autophosphorylation of c-Kit incubated for 90 mins in presence of anti-CD117 antibody by ELISA analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: ATP-dependent RNA helicase DDX1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92499
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding constant for AXL kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) in mouse 32D cells assessed as inhibition of autophosphorylation of Bcr-Abl incubated for 90 mins in presence of anti-abl-SH3 domain by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding constant for BLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-IR in human MCF7 cells expressing IGF-I assessed as cell survival in the absence of serum incubated for 72 hrs by MTS assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92499
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding constant for BMX kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-IR in human MCF7 cells assessed as inhibition of anchorage-independent growth incubated for 30 mins and measured after 3 weeks by crystal violet staining based soft agar assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Binding constant for CAMK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF-IR expressed in mouse NWT-21 cells assessed as inhibition of proliferative capacity incubated for 72 hrs in presence of serum by methylene blue staining based assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding constant for CDK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Cytochrome c1, heme protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P08574
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding constant for CDK7 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Binding constant for CSNK1A1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Binding constant for CSNK1E kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
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 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
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 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
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 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07002
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 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45