lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CNC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: MFZBPEUZFAVYER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.54, ALogP 3.46, HBA 7, HBD 1, PSA 93.12, QED 0.69
Compound (SMILES): O=C(Nc1cnccn1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: BDEAKSNPGPJPSD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 434.53, ALogP 4.21, HBA 7, HBD 1, PSA 92.6, QED 0.66
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: SCBOCDMAERDDEZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.53, ALogP 4.21, HBA 7, HBD 1, PSA 92.6, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: GNSVKGUJLCUUML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 434.52, ALogP 4.33, HBA 7, HBD 0, PSA 67.26, QED 0.61
Compound (SMILES): N#Cc1ccc(OC(=O)N2CCN(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIKey: WQXOBEKZTDAULI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 459.53, ALogP 4.2, HBA 8, HBD 0, PSA 91.05, QED 0.58
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: JHMJDWDCRXDUPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.53, ALogP 4.2, HBA 8, HBD 0, PSA 91.05, QED 0.58
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: HJDLHYZNKLJIML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 468.97, ALogP 4.98, HBA 7, HBD 0, PSA 67.26, QED 0.54
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: NNNDFWNUSYAEGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 502.52, ALogP 5.35, HBA 7, HBD 0, PSA 67.26, QED 0.48
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: SMVZCHXCMBHRPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.52, ALogP 4.24, HBA 9, HBD 0, PSA 110.4, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIKey: WYIKAQNEFKSBPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.44, ALogP 3.95, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIKey: HDYZZNRXIIIKEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.47, ALogP 4.34, HBA 6, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: FRXKDNXBGFMYCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.52, ALogP 4.98, HBA 6, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIKey: ASWHWIOVGCDORU-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.6, ALogP 4.84, HBA 8, HBD 2, PSA 124.44, QED 0.33
Compound (SMILES): Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: VJMKOJIIWRQGGS-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 555.64, ALogP 5.33, HBA 8, HBD 1, PSA 115.65, QED 0.32
Compound (SMILES): Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIKey: WYEUBBMNYOUKTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 5.24, HBA 6, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIKey: VZSULLBFZTTYCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 5.12, HBA 7, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1
InChIKey: APLUVSDJOJLJMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.33, ALogP 1.69, HBA 5, HBD 2, PSA 102.9, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1
InChIKey: GBSRCBQTEFSKDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.36, ALogP 2.08, HBA 5, HBD 2, PSA 102.9, QED 0.77
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: XDVAZFKKAPLYBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.41, ALogP 2.72, HBA 5, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1
InChIKey: BBJXBDKRIWATBY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.49, ALogP 2.59, HBA 7, HBD 3, PSA 141.23, QED 0.56
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: NSUMCARKFXNFEN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.53, ALogP 3.07, HBA 7, HBD 2, PSA 132.44, QED 0.61
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIKey: LUDJZXVDDBSMKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.4, ALogP 2.99, HBA 5, HBD 2, PSA 102.9, QED 0.58
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIKey: GCEAGASDJBHCCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.41, ALogP 2.86, HBA 6, HBD 2, PSA 126.69, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIKey: PKNUEHBCMNVIHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 2, PSA 92.15, QED 0.66
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIKey: RQMHEIBGIMINQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.52, ALogP 2.81, HBA 6, HBD 2, PSA 92.15, QED 0.61
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: YBFAZCVRVKUCIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.57, ALogP 3.45, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIKey: AQUDCYSUIIFMRC-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.65, ALogP 3.31, HBA 8, HBD 3, PSA 130.48, QED 0.4
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: GOXSAAVXSUUEEM-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.69, ALogP 3.8, HBA 8, HBD 2, PSA 121.69, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIKey: VDJFDZIICOTJPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.56, ALogP 3.71, HBA 6, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIKey: DSFBABFSUFTFPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 493.57, ALogP 3.58, HBA 7, HBD 2, PSA 115.94, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIKey: JJAKLXKKJVUPJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.52, ALogP 2.05, HBA 7, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIKey: VUBOLLJBJPCSSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.54, ALogP 2.44, HBA 7, HBD 2, PSA 101.38, QED 0.51
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: ZASOBZCIMVEQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.6, ALogP 3.07, HBA 7, HBD 2, PSA 101.38, QED 0.51
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIKey: MQIDSTYDNWIAEV-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 565.68, ALogP 2.94, HBA 9, HBD 3, PSA 139.71, QED 0.34
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: SAZWUTUBXPYLSU-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.71, ALogP 3.43, HBA 9, HBD 2, PSA 130.92, QED 0.38
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIKey: FMBOOTWCGMYZLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 498.59, ALogP 3.34, HBA 7, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIKey: UQZJYSAYRDKDNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.6, ALogP 3.21, HBA 8, HBD 2, PSA 125.17, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2SC)c1
InChIKey: JGVSJOHBWPEWKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 271.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.63, ALogP 4.62, HBA 9, HBD 2, PSA 91.85, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
InChIKey: UGWGOOAEFJICES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 534.64, ALogP 4.54, HBA 9, HBD 2, PSA 108.92, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2SC)c1
InChIKey: BULITYBNVIHSDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 730.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 570.7, ALogP 3.95, HBA 10, HBD 2, PSA 125.99, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
InChIKey: MTXGVGJDJNQPCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 389.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 548.67, ALogP 4.93, HBA 9, HBD 2, PSA 108.92, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)n2)c1
InChIKey: CBAKEHNEEJTUGB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.53, ALogP 2.38, HBA 7, HBD 3, PSA 116.06, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1
InChIKey: JONIGSIXPCHLPF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.55, ALogP 2.39, HBA 8, HBD 2, PSA 105.2, QED 0.49
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1
InChIKey: DHFSWODVDVUGGC-INIZCTEOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 2, PSA 105.2, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIKey: FBTRDJIPJVBTHV-HNNXBMFYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 2.17, HBA 9, HBD 2, PSA 118.09, QED 0.47
Compound (SMILES): Nc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: DXSFSGMRGCIRSG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O
InChIKey: OHXBSHCCWDYDAQ-LPHOPBHVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.55, ALogP 2.99, HBA 7, HBD 2, PSA 137.35, QED 0.34
Compound (SMILES): C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O
InChIKey: OHXBSHCCWDYDAQ-APWZRJJASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 505.55, ALogP 2.99, HBA 7, HBD 2, PSA 137.35, QED 0.34
Compound (SMILES): C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccncc3)cc2)C1=O
InChIKey: YZQLWMPKABRHMP-UNMCSNQZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 580.65, ALogP 4.04, HBA 9, HBD 2, PSA 159.47, QED 0.2
Compound (SMILES): C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccncc3)cc2)C1=O
InChIKey: YZQLWMPKABRHMP-IRLDBZIGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 580.65, ALogP 4.04, HBA 9, HBD 2, PSA 159.47, QED 0.2
Compound (SMILES): C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: GSNODOXBWCXQGR-GMAHTHKFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 579.66, ALogP 4.65, HBA 8, HBD 2, PSA 146.58, QED 0.19
Compound (SMILES): C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: GSNODOXBWCXQGR-GGAORHGYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 579.66, ALogP 4.65, HBA 8, HBD 2, PSA 146.58, QED 0.19
Compound (SMILES): CC(C)[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DSDWJRWQTOQHQZ-DLLPINGYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 607.71, ALogP 5.28, HBA 8, HBD 2, PSA 146.58, QED 0.16
Compound (SMILES): CC(C)[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DSDWJRWQTOQHQZ-QXNWPYRLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 607.71, ALogP 5.28, HBA 8, HBD 2, PSA 146.58, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: HFUGDOWUPDGCJI-DMJMRQRGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 621.74, ALogP 5.67, HBA 8, HBD 2, PSA 146.58, QED 0.14
Compound (SMILES): CC(C)C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: MTKWHZDXCMJIAN-VVFBEHOQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Val-Leu-Lys-MCA as substrate by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 621.74, ALogP 5.67, HBA 8, HBD 2, PSA 146.58, QED 0.14
Compound (SMILES): N#Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: PWRHYRPHBVYXDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: QHEBYEMECQRJMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.44, ALogP 5.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)C1c2ccccc2Oc2ccccc21
InChIKey: OHPWCFZNMSTUHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1nsc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: VKVSPUYFUNMMQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.38, ALogP 3.72, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cncs1)C1c2ccccc2Oc2ccccc21
InChIKey: PSHOTNUBXMSSLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)sc1C
InChIKey: MALULYIDGNXSNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)C1c2ccccc2Oc2ccccc21
InChIKey: FAQVVLJYPHZSEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.33, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(COc1nn(-c2ccccc2F)c2ccc(F)cc12)N1CCOCC1
InChIKey: FFXBKKBNWGBOAE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.36, ALogP 2.54, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): CC(Oc1nn(-c2ccccc2F)c2ccc(F)cc12)C(=O)N1CCOCC1
InChIKey: VEUTYUARWSZCHF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.39, ALogP 2.93, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: CNIKHLHYNGKNJM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.35, ALogP 2.71, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): O=c1[nH]ccn1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: SNNPFJPSCXRCFL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.33, ALogP 2.87, HBA 5, HBD 1, PSA 64.84, QED 0.6
Compound (SMILES): Fc1ccc2c(c1)c(OCCn1ccnc1)nn2-c1ccccc1F
InChIKey: QLEMAKXGMGBFET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.33, ALogP 3.58, HBA 5, HBD 0, PSA 44.87, QED 0.56
Compound (SMILES): CN1CCN(CCOc2nn(-c3ccccc3F)c3ccc(F)cc23)C1=O
InChIKey: MFXGWJILJOSHLE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 372.38, ALogP 3.05, HBA 4, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): O=C1OCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: OUJVZOIGICOMBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.33, ALogP 3.13, HBA 5, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccc(F)cc2F)c2ccc(F)cc12
InChIKey: JGWFEASWZPTQCO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.34, ALogP 2.85, HBA 4, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccc(F)cc2)c2ccc(F)cc12
InChIKey: XFZQCFOFMUMDFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.35, ALogP 2.71, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1cccc2c1cnn2-c1ccccc1F
InChIKey: AANHZDIBAXQTLM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.41, ALogP 4.07, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: WGXUOYQUTHHSEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.42, ALogP 4.34, HBA 5, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): NC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: KKEDIYUEGVYWPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.36, ALogP 1.89, HBA 4, HBD 1, PSA 84.46, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)NC1CC1
InChIKey: RTLVFTLHWCSMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.42, ALogP 2.69, HBA 4, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCCC1
InChIKey: WDZXHUWJTRJVTF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.45, ALogP 3.03, HBA 4, HBD 0, PSA 61.68, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
InChIKey: VVMSTQZOIKYVBV-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.44, ALogP 2.98, HBA 4, HBD 0, PSA 61.68, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@@H](F)C1
InChIKey: VVMSTQZOIKYVBV-OAHLLOKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.44, ALogP 2.98, HBA 4, HBD 0, PSA 61.68, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](O)C1
InChIKey: GROVRLXOCLXUMV-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.45, ALogP 2, HBA 5, HBD 1, PSA 81.91, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCC[C@H](F)C1
InChIKey: XCKOJHQDQVQSMM-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.47, ALogP 3.37, HBA 4, HBD 0, PSA 61.68, QED 0.63
Compound (SMILES): CC(C)CC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: XTPMCCMBFJVEOA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.45, ALogP 4.02, HBA 4, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): O=C1N(Cc2ncco2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: CWIZVJATUFGKBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.38, ALogP 3.59, HBA 5, HBD 0, PSA 67.4, QED 0.55
Compound (SMILES): Cc1cncc(CN2CCN(c3cccc4c3cnn4-c3ccccc3F)C2=O)n1
InChIKey: WSFXDIIZYMRFBH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.43, ALogP 3.71, HBA 5, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): O=C1N(c2ccncc2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: RPGAGCSEOOCHRH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.39, ALogP 4.01, HBA 4, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): O=C1CN(c2cccc3c2cnn3-c2ccccc2F)CCN1CC(=O)N1CC[C@H](F)C1
InChIKey: SYLLWFIHDZDGIO-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.47, ALogP 2.38, HBA 5, HBD 0, PSA 61.68, QED 0.63
Compound (SMILES): O=C1C2CN(Cc3ccccc3)CC2CN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: MNFGXJGJVQMIQT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.5, ALogP 4.26, HBA 4, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIKey: RLXGMHWKXRLKHB-RDJZCZTQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): CC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21
InChIKey: VGPVZPALXCWXDX-NYHFZMIOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 436.49, ALogP 2.89, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: OEUFEFKBLXBIRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) measured after 40 mins by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 540.45, ALogP 6.13, HBA 6, HBD 2, PSA 93.21, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: IOTROVDBTOGLFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) measured after 40 mins by scintillation counting
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 521.91, ALogP 6.16, HBA 6, HBD 3, PSA 105.24, QED 0.29
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: OSDKCMJIQPHNPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) measured after 40 mins by scintillation counting
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 555.46, ALogP 6.52, HBA 6, HBD 3, PSA 105.24, QED 0.24
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(Cl)c4)sc3c2)ccn1
InChIKey: KNOQVYGPDZKJHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) measured after 40 mins by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 488.36, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)C(C)C)CC4)cc3OC)ncc2SC)c1
InChIKey: YXBJKXUKIDUKIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 173.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 562.7, ALogP 5.17, HBA 9, HBD 2, PSA 108.92, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC)ncc2SC)c1
InChIKey: WAZLQAVHYOQHHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 153.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 548.67, ALogP 4.93, HBA 9, HBD 2, PSA 108.92, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)cc3OC)ncc2SC)c1
InChIKey: XJCBAYFIITUVDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 409.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 576.72, ALogP 5.56, HBA 9, HBD 2, PSA 108.92, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)C(F)(F)F)CC4)cc3OC)ncc2SC)c1
InChIKey: LYCJWVRLAGIQEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 247.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 588.61, ALogP 5.08, HBA 9, HBD 2, PSA 108.92, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2SC)c1
InChIKey: UUAOWKSAEYOOIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 570.62, ALogP 5.13, HBA 9, HBD 2, PSA 108.92, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC(F)F)ncc2SC)c1
InChIKey: YDWRFDRHSNTINI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 584.65, ALogP 5.52, HBA 9, HBD 2, PSA 108.92, QED 0.22
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: XBKGMJNNALFSAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 392.8, ALogP 3.37, HBA 5, HBD 2, PSA 105.39, QED 0.66
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3CC2=O)c(Cl)c1
InChIKey: LEFGYKMJSALQBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 392.85, ALogP 3.66, HBA 4, HBD 2, PSA 88.32, QED 0.71