lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-AQJXLSMYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1111.32
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000224e BRPF1
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human Rock2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 200 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: BDVGHJLTQZVVPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.97, ALogP 3.7, HBA 8, HBD 4, PSA 139.1, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-AQJXLSMYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1111.32
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Affinity Biochemical interaction (TR-FRET assay) EUB0000224d BRPF1
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to human LIMK2
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of wild type SYK (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB0000224e BRPF1
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to human Rock2
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of wild type JAK2 (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB0000224e BRD1
Measurement: Kd = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type PDGFRbeta (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000224d BRD7
Measurement: Kd = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRalpha (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 3596 nM (pChEMBL 5.440000057220459)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000224d BRD9
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of wild type HER4 (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000224d BRPF1
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000224d BRD1
Measurement: Kd = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using NanoGlo substrate incubated for 2 hrs followed by substrate addition by NanoBRET assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000224d BRPF3
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Selectivity interaction (AlphaScreen) EUB0000224e BRD1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Selectivity interaction (TR-FRET assay) EUB0000224e BRD1
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Selectivity interaction (AlphaScreen) EUB0000224e BRPF1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Selectivity interaction (TR-FRET assay) EUB0000224e BRPF1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Selectivity interaction (AlphaScreen) EUB0000224e CECR2
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 (unknown origin) incubated for 60 mins by alphascreen competitive assay
Measurement: IC50 = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 60 mins by alphascreen competitive assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) incubated for 60 mins by alphascreen competitive assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) incubated for 60 mins by alphascreen competitive assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to BRPF2 (unknown origin) assessed as dissociation constant at 25 uM by Isothermal titration calorimetry
Measurement: Kd = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to CECR2 (unknown origin) assessed as dissociation constant at 16 uM by Isothermal titration calorimetry
Measurement: Kd = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: CDZHPTFDWGBHGA-YIVBMFOKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 1.88, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIKey: NYGXGWNSUDZHOQ-SCNOPHJPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.43, ALogP 2.22, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.38, ALogP 1.22, HBA 4, HBD 2, PSA 48.39, QED 0.87
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: RKEIEMMDGAEBGE-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.37, ALogP 2.2, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: JNLSCODRHBNQPH-QHIYURPZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 2.27, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: XWMBYGCYHWLPMQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.3, ALogP 2.36, HBA 4, HBD 6, PSA 157.4, QED 0.27
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIKey: DCQCDEPHHWZADO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.48, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1F
InChIKey: PLRJPLKXHCDCHE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1Cl
InChIKey: HLYUGVWJGKJACE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: HQFQHOPPJBTIBG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: OILZZIXLONGEMV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIKey: HTVBJLAHDXBYNO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1
InChIKey: QRTUGFDKIIABQN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: LEBUVLVDRAIZDW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: UNCCZOQBJPENMD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(F)cc1
InChIKey: HCCLOZIGOHDHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)cc1
InChIKey: NOJLTMKHIVSHFR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: IYLZCJGQHMLLPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: RLSMGFIEFQMTPO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): N#Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: PBBRGHSUTCYOJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.49, ALogP 3.36, HBA 5, HBD 3, PSA 115.11, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(C(F)(F)F)cc1
InChIKey: APIKKGOIHMESQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1
InChIKey: ADHOGOCWYMYMBV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.47, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: KGVFBFPXRYIQHI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.57, ALogP 2.89, HBA 6, HBD 3, PSA 125.46, QED 0.47
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(-c2ccccc2)cc1
InChIKey: ANHVXOMSUJRVTQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 457.57, ALogP 5.15, HBA 4, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): N#Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: CCHDZAZXCIHJMH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 3.36, HBA 5, HBD 3, PSA 115.11, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-IBGZPJMESA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(OC(F)(F)F)c1
InChIKey: SBBQXRAHGMRHHD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.47, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1Cl
InChIKey: FFGKQSKYPTZWNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1
InChIKey: CLKNROZINQMWHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1
InChIKey: NZSZQHHTXGSVGH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1C
InChIKey: IUQPRHFUTQDNBT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.53, ALogP 4.1, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)CCC2
InChIKey: ZTISQJYIMPGHCK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.54, ALogP 3.97, HBA 4, HBD 3, PSA 91.32, QED 0.53
Compound (SMILES): Cc1cc(C)cc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: GWYITMXKBHRSJF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.53, ALogP 4.1, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC
InChIKey: UQVXTUIZRQSMCZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.53, ALogP 3.5, HBA 6, HBD 3, PSA 109.78, QED 0.46
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2
InChIKey: FZBGGWKHCWPGOF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.49, ALogP 3.21, HBA 6, HBD 3, PSA 109.78, QED 0.53
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WKUJBINSWXARAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1ncc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1F
InChIKey: MSQQWMIPDSCJOT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.32, ALogP 2.11, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ncc(Nc2ncc(C3(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: LDEKSEIDMAEWQY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.39, ALogP 2.09, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C
InChIKey: ZVLPCWDGIPHSSN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 381.44, ALogP 2.51, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: CDZHPTFDWGBHGA-YIVBMFOKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 287.41, ALogP 1.88, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIKey: NYGXGWNSUDZHOQ-SCNOPHJPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 301.43, ALogP 2.22, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 273.38, ALogP 1.22, HBA 4, HBD 2, PSA 48.39, QED 0.87
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: RKEIEMMDGAEBGE-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 275.37, ALogP 2.2, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: JNLSCODRHBNQPH-QHIYURPZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 301.43, ALogP 2.27, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIKey: HTVBJLAHDXBYNO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by Merck binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1
InChIKey: NZSZQHHTXGSVGH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WKUJBINSWXARAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: CDZHPTFDWGBHGA-YIVBMFOKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competition binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.41, ALogP 1.88, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIKey: NYGXGWNSUDZHOQ-SCNOPHJPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competition binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.43, ALogP 2.22, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.38, ALogP 1.22, HBA 4, HBD 2, PSA 48.39, QED 0.87
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: RKEIEMMDGAEBGE-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competition binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 275.37, ALogP 2.2, HBA 3, HBD 1, PSA 28.16, QED 0.91