lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cc2ccccc2N)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: ACXODBAODQZCHM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.84, ALogP 3.99, HBA 5, HBD 1, PSA 85.77, QED 0.54
Compound (SMILES): Cc1c(Cc2cccc(N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: RSMXRBHNKITPCM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 386.84, ALogP 3.99, HBA 5, HBD 1, PSA 85.77, QED 0.54
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: BQGFHEJQRYKXIY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.92, ALogP 3.02, HBA 6, HBD 2, PSA 131.94, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: NRWASCVTZULAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) after 90 mins by TR-FRET/IMAP fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.94, ALogP 3.28, HBA 6, HBD 2, PSA 117.95, QED 0.52
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: NISGOINEQGAHOU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.97, ALogP 3.62, HBA 6, HBD 1, PSA 109.16, QED 0.53
Compound (SMILES): Cc1c(Cc2cccc(NC(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: CFOIDJZBUPNXCH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.91, ALogP 4.5, HBA 5, HBD 1, PSA 92.09, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(C)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: BFINVINUTSJJDU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.93, ALogP 3.78, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: ZRGDMPGCJVIALY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.95, ALogP 4.17, HBA 6, HBD 1, PSA 105.92, QED 0.53
Compound (SMILES): CONS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: MOBJWMLIEWEQFK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 495.94, ALogP 3.21, HBA 7, HBD 2, PSA 127.18, QED 0.38
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCC(F)(F)F)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: LWCIFTBBROCMKF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.94, ALogP 4.21, HBA 6, HBD 2, PSA 117.95, QED 0.43
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCCN)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.Cl
InChIKey: IWLPRALMAZXACX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.98, ALogP 2.61, HBA 7, HBD 3, PSA 143.97, QED 0.4
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: GHJMMQHQACPFBT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.98, ALogP 3.57, HBA 7, HBD 2, PSA 141.74, QED 0.34
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: FDGNZRIUKVKUPL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 509.97, ALogP 2.64, HBA 7, HBD 3, PSA 138.18, QED 0.4
Compound (SMILES): COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: YFTFYHQYNHSUKH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 524, ALogP 3.3, HBA 7, HBD 2, PSA 127.18, QED 0.33
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: XRTVFJCRUVMBFK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 549.05, ALogP 3.31, HBA 7, HBD 1, PSA 112.4, QED 0.47
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIKey: WBARVJREQICCOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 30 mins post NADPH addition measured after 5 mins by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.45, ALogP 2.65, HBA 6, HBD 2, PSA 131.94, QED 0.55
Compound (SMILES): CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccc(F)c(F)c4[nH]3)cc2)ccn1
InChIKey: WUBLYECGKVDFTH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 444.45, ALogP 5.88, HBA 6, HBD 3, PSA 87.75, QED 0.3
Compound (SMILES): c1ccc(Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)nc1
InChIKey: YPZRZUVXLNXJJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.34, ALogP 4.49, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): c1ccc2sc(Nc3ccc(Oc4nccnc4N4CCOCC4)cc3)nc2c1
InChIKey: MCPHJRVZGYLLFS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 405.48, ALogP 4.46, HBA 8, HBD 1, PSA 72.4, QED 0.53
Compound (SMILES): c1ccc(Nc2ccc(Oc3nccnc3N3CCOCC3)cc2)nc1
InChIKey: VGCLMLVSRISONU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.39, ALogP 3.24, HBA 7, HBD 1, PSA 72.4, QED 0.76
Compound (SMILES): O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2s1
InChIKey: DVBCTQVDMKFPPK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 418.48, ALogP 3.95, HBA 8, HBD 0, PSA 77.44, QED 0.45
Compound (SMILES): O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: YWFDAAMTUBHJGI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 401.43, ALogP 3.21, HBA 7, HBD 1, PSA 93.23, QED 0.51
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)nc2ccccc21
InChIKey: YNCIDBYSTGADKV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.45, ALogP 3.22, HBA 8, HBD 0, PSA 82.37, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2nccnc2N2CCCCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: YZVPBDASJFHUAL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 399.45, ALogP 4.37, HBA 6, HBD 1, PSA 84, QED 0.5
Compound (SMILES): O=C(c1ccc(Oc2nccnc2N2CCCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: FSOBJGLZSZGYOL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 415.45, ALogP 3.6, HBA 7, HBD 1, PSA 93.23, QED 0.5
Compound (SMILES): CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: DEPGKFSRVIIJKU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 414.47, ALogP 3.13, HBA 7, HBD 1, PSA 87.24, QED 0.5
Compound (SMILES): COC1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: BHGBMGVTLFZRCP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.48, ALogP 3.99, HBA 7, HBD 1, PSA 93.23, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2nccnc2N2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1
InChIKey: MSLMVJKRPSMSRP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 415.45, ALogP 3.34, HBA 7, HBD 2, PSA 104.23, QED 0.48
Compound (SMILES): CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O
InChIKey: OUGAZDLWIKVYON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 428.45, ALogP 2.65, HBA 7, HBD 1, PSA 104.31, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: MRTTVYSHGAWTBQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 442.48, ALogP 3.04, HBA 7, HBD 1, PSA 104.31, QED 0.47
Compound (SMILES): CC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: MHWRPPDPBNSAHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 457.53, ALogP 4.36, HBA 7, HBD 2, PSA 104.23, QED 0.41
Compound (SMILES): C[C@](O)(C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1)C(F)(F)F
InChIKey: ADMPHCQUPDYFKW-VWLOTQADSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 511.5, ALogP 4.91, HBA 7, HBD 2, PSA 104.23, QED 0.35
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HIGAAWXTGFRHCE-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M double mutant (unknown origin)
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 552.68, ALogP 4.01, HBA 7, HBD 1, PSA 88.15, QED 0.46
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)nc32)C1
InChIKey: DJRPCPJWIBWMJV-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 606.65, ALogP 4.72, HBA 7, HBD 1, PSA 88.15, QED 0.41
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1
InChIKey: FQHRBBXIMFSJRB-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 573.1, ALogP 4.36, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)C1
InChIKey: KOEKPENHENCDPT-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.65, ALogP 3.84, HBA 7, HBD 1, PSA 88.15, QED 0.46
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)C1
InChIKey: DUDFWGDXPRDGEH-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 568.68, ALogP 3.71, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): CC1(C)OC[C@@H](COc2cccc3c2COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: OMOKLSKWSDLDMQ-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): CC1(C)OC[C@H](COc2cccc3c2COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: OMOKLSKWSDLDMQ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OC[C@@H](O)CO)cccc21
InChIKey: ZEMNZDISTRWQKY-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 90410 nM (pChEMBL 4.039999961853027)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OC[C@H](O)CO)cccc21
InChIKey: ZEMNZDISTRWQKY-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): COc1ccc2c(c1)COc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: GKJZGKXAGFBHLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.35, ALogP 4.84, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CC1(C)CC=C(c2cc(Cc3nnn[nH]3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: FEOSKVNHDZDGCV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 3.23, HBA 6, HBD 3, PSA 136.03, QED 0.6
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(S(N)(=O)=O)cc2C2=CCCCC2)n1
InChIKey: OPOGKQJPRMZSCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 371.42, ALogP 2.14, HBA 5, HBD 3, PSA 141.73, QED 0.75
Compound (SMILES): CC1(C)CC=C(c2cc(C(N)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SVIAQZKBNGIKHO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.42, ALogP 3.23, HBA 4, HBD 3, PSA 124.66, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: DDWDFHLQVFUKSL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.48, ALogP 3.83, HBA 4, HBD 2, PSA 101.88, QED 0.83
Compound (SMILES): CC1(C)CC=C(c2cc(C(=O)O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: MQEMXHCRAIJXMN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 364.41, ALogP 3.83, HBA 4, HBD 3, PSA 118.87, QED 0.76
Compound (SMILES): CC(O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: WQWLEPCFOSTENN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 364.45, ALogP 4.18, HBA 4, HBD 3, PSA 101.8, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2cc(S(C)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: HAIHHSHDCGPWPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.49, ALogP 3.53, HBA 5, HBD 2, PSA 115.71, QED 0.82
Compound (SMILES): CC1(C)CC=C(c2cc(S(N)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: YPDNVRDMMKZNIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 399.48, ALogP 2.77, HBA 5, HBD 3, PSA 141.73, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1
InChIKey: WVMMRGLYZXMLHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.51, ALogP 2.51, HBA 6, HBD 2, PSA 128.18, QED 0.73
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2C2=CCCCC2)n1
InChIKey: FHWKQNIXAZKSEV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.38, ALogP 2.67, HBA 6, HBD 3, PSA 136.03, QED 0.65
Compound (SMILES): CC1(C)CC=C(c2cc(-c3nnn[nH]3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: OIJRPVIIHWYZLG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.44, ALogP 3.31, HBA 6, HBD 3, PSA 136.03, QED 0.63
Compound (SMILES): CC(C)(O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1
InChIKey: DFIDHIDWEMCQMU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 364.45, ALogP 3.8, HBA 4, HBD 3, PSA 101.8, QED 0.75
Compound (SMILES): CC1(C)CC=C(c2cc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: YXGAVVOMJBANIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.53, ALogP 3.17, HBA 5, HBD 4, PSA 130.9, QED 0.47
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCO)cc2C2=CCCCC2)n1
InChIKey: TUFVFYQJYMMHMV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.4, ALogP 3.03, HBA 4, HBD 3, PSA 101.8, QED 0.78
Compound (SMILES): CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: JMFAMIHAUCISAL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.45, ALogP 3.66, HBA 4, HBD 3, PSA 101.8, QED 0.75
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: UURBEBBVEFUFRK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.5, ALogP 3.37, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(N)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: CIFWZFDGZATBPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.53, ALogP 2.96, HBA 5, HBD 3, PSA 141.73, QED 0.65
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)NN)cc2C2=CCCCC2)n1
InChIKey: PRRWUAMNQXQYPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 9.423 nM (pChEMBL 8.029999732971191)
Descriptors: MW 414.49, ALogP 1.83, HBA 6, HBD 4, PSA 153.76, QED 0.4
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(=O)(=O)NN)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: XWZKTFBMSYDUDF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 2.921 nM (pChEMBL 8.529999732971191)
Descriptors: MW 442.55, ALogP 2.46, HBA 6, HBD 4, PSA 153.76, QED 0.38
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1
InChIKey: FGFCWZPEWPVGHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 469.57, ALogP 2.7, HBA 6, HBD 2, PSA 128.18, QED 0.64
Compound (SMILES): Cn1nnc2ccccc21
InChIKey: HXQHRUJXQJEGER-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 133.15, ALogP 0.97, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccccc3)c3c2NC(=O)[C@H](c2ccccc2)N=C3)CC1
InChIKey: JNFIBUJYPMYKTC-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.61, ALogP 5.52, HBA 5, HBD 1, PSA 74.24, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccccc3)c(C=O)c2NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)CC1
InChIKey: IOCZWVPNAWVUQA-FAIXQHPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 736.87, ALogP 8.44, HBA 7, HBD 2, PSA 117.28, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc(C=O)c2NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIKey: FJCHXJBOGZKAST-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 572.66, ALogP 5.16, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](O)c1ccc(C(=O)c2ccccc2)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1
InChIKey: DMXMUAAYZLCDAF-UWXQCODUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 713.83, ALogP 7.99, HBA 7, HBD 3, PSA 134.27, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](O)c1ccc(C(=O)c2ccccc2)c(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1
InChIKey: DMXMUAAYZLCDAF-QPPIDDCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 713.83, ALogP 7.99, HBA 7, HBD 3, PSA 134.27, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1
InChIKey: GNUADQAMBDJORV-ROJLCIKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing APP NFEV and wild-type alpha cleavage site assessed as generation of EV40/EV42 by electrochemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.72, ALogP 6.76, HBA 6, HBD 3, PSA 117.2, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1
InChIKey: GNUADQAMBDJORV-ZWXJPIIXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 609.72, ALogP 6.76, HBA 6, HBD 3, PSA 117.2, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)[C@H](CO)c1ccccc1
InChIKey: HYYIBEDCUYICGV-CEUYOYMZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 639.75, ALogP 6.3, HBA 7, HBD 4, PSA 137.43, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)[C@H](CO)Cc1ccccc1
InChIKey: FLEBPNFYCLAFSM-AFEGWXKPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 653.78, ALogP 6.17, HBA 7, HBD 4, PSA 137.43, QED 0.14
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cccc([C@@H](O)CN[C@H](CO)Cc2ccccc2)c1)c1ccccc1)OCc1ccccc1
InChIKey: NWTKRGUFJXSQJQ-CHQNGUEUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 553.66, ALogP 4.52, HBA 6, HBD 5, PSA 119.92, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](O)c1cccc(NC(=O)c2cccc3ccccc23)c1
InChIKey: QHHKHVDYLSMOOG-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing APP NFEV and wild-type alpha cleavage site assessed as generation of EV40/EV42 by electrochemiluminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 496.61, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.3
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(Br)cc1)C(C)C
InChIKey: QFFTWHPSVCUMSD-JVLQLMMJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 795.61, ALogP 5.01, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: AVZXJUDBXUWBJQ-DFNFTQNPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 809.64, ALogP 5.4, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)C
InChIKey: KBJKYIGEOUIOLB-VJZHPIFNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 742.76, ALogP 4.89, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)(C)C
InChIKey: YTJQHSDHKQFNJM-SQQFMCCZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 756.78, ALogP 5.28, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C
InChIKey: GNJPEDGPOJXRSS-GJITUFOTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 756.78, ALogP 4.98, HBA 7, HBD 5, PSA 149.1, QED 0.1
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)(C)C
InChIKey: JCWVDYWQTZIUIJ-QWZYCTBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 770.81, ALogP 5.37, HBA 7, HBD 5, PSA 149.1, QED 0.1
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(Br)cc1)C(C)C
InChIKey: QFFTWHPSVCUMSD-AXJWHKOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 795.61, ALogP 5.01, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: AVZXJUDBXUWBJQ-PQUNRTFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 809.64, ALogP 5.4, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)C
InChIKey: KBJKYIGEOUIOLB-NKAWTWKPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 742.76, ALogP 4.89, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): C=CCNC(=O)[C@@H](NC(=O)[C@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)(C)C
InChIKey: YTJQHSDHKQFNJM-HFLUPYTBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 756.78, ALogP 5.28, HBA 7, HBD 5, PSA 149.1, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: UJTKSCURVAPLSV-FCASXGHNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 728.73, ALogP 4.48, HBA 7, HBD 5, PSA 149.1, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: BWYPGXCADMHJEF-MFVTUPNBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 728.73, ALogP 4.18, HBA 7, HBD 5, PSA 149.1, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: SFNMYSUIYNOTIA-HIOXXDBGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 742.76, ALogP 4.57, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: SYVWHSJALVRERC-CLTMYIMISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 690.68, ALogP 3.69, HBA 7, HBD 5, PSA 149.1, QED 0.18
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1C1CCN(Cc2ccccc2)CC1
InChIKey: HUUATXMEAHBUNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 389.33
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1C1CCN(Cc2ccccc2)CC1
InChIKey: HYQXXJPDFKHWQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 405.79
Compound (SMILES): COc1cc2[se]n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: CARGOAUUVUJCKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 9463 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.39
Compound (SMILES): O=c1c2ccccc2[se]n1CC1CCN(Cc2ccccc2)CC1
InChIKey: WGQDDYQZJZACBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 385.37
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1CC1CCN(Cc2ccccc2)CC1
InChIKey: GPRWLUZMXKEZMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 3461 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.36
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1CC1CCN(Cc2ccccc2)CC1
InChIKey: UAHJECNKOCTDNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.81
Compound (SMILES): COc1cc2[se]n(CC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: OHEZDVOIDWZWQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 445.42
Compound (SMILES): O=c1c2ccccc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: WYBSTHYTYQKMRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.4
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: HEJCLDPZAASSHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 3668 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.39
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: XURGOXPTELPZET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.84
Compound (SMILES): COc1cc2[se]n(CCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: PGBBHNPZVCTISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.45
Compound (SMILES): COc1cc2[se]n(CCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: SPTPBOSWJWYELM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.48
Compound (SMILES): COc1cc2[se]n(CCCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: XATRWWMRLDBURC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 487.5