lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Binding constant for EPHA1 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
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: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
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: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
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: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
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: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
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: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
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: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding constant for EPHA3 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
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: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
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: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
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: Septin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD8
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: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
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 Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding constant for FER 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
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: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
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: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
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: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
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: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
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: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
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 Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding constant for FGR 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
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: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
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: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
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: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
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: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
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: Structural maintenance of chromosomes protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14683
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-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding constant for GAK 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
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: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
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: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
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: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
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: Exosome RNA helicase MTR4 (SINGLE PROTEIN), Homo sapiens
UniProt: P42285
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: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding constant for LCK 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase 38-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H1
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: Septin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD8
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
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: Uncharacterized protein FLJ45252 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZSR9
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: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
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: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
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: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding constant for PRKCE 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
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: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
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: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
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: Ras-related protein Rab-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P61026
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: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding constant for ROCK1 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
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: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
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: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
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: Ras-related protein Rab-6A (SINGLE PROTEIN), Homo sapiens
UniProt: P20340
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: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
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: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding constant for SRC 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2R7
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: Exosome RNA helicase MTR4 (SINGLE PROTEIN), Homo sapiens
UniProt: P42285
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: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
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: Rab-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5HYI8
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: Structural maintenance of chromosomes protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14683
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: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
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 Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Binding constant for TIE1 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
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: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
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: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
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: GTP-binding nuclear protein Ran (SINGLE PROTEIN), Homo sapiens
UniProt: P62826
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: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
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: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
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 Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding constant for YES 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): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
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: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
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: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
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: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
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