lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): OC(COc1ccc2c(c1)OCO2)CN1CCc2ccccc2C1
InChIKey: WXASRCUYCITQEF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 327.38, ALogP 2.21, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1
InChIKey: HQPGNKIUOKFOLY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 101 nM (pChEMBL 6.995999813079834)
Descriptors: MW 355.43, ALogP 2.26, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: CFVHAXBBNSXEOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 404.83, ALogP 3.26, HBA 5, HBD 1, PSA 79.61, QED 0.78
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCCC3)C(=O)N1Cc1ccc(F)cc1
InChIKey: VTSFKLSEORKIRF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.35, ALogP 2.22, HBA 5, HBD 1, PSA 79.61, QED 0.84
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCCC3)C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: LNQBQRHAILOISO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.34, ALogP 2.35, HBA 5, HBD 1, PSA 79.61, QED 0.82
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCCC3)C(=O)N1Cc1cccc(Cl)c1F
InChIKey: CLNIBTNUPPASTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.8, ALogP 2.87, HBA 5, HBD 1, PSA 79.61, QED 0.8
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCCC3)C(=O)N1Cc1cccc2ccccc12
InChIKey: MBXBUFYMDZUCRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 388.42, ALogP 3.23, HBA 5, HBD 1, PSA 79.61, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1C#N)c1ccc(F)cc1
InChIKey: RIJRDASGHLOWRC-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 min
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.4, ALogP 4.75, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: QRAQXWWNHQMCBH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 min
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.42, ALogP 4.66, HBA 6, HBD 3, PSA 98.65, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: SUNXHXDJOIXABJ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 min
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 354.36, ALogP 4.18, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 min
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2Cl)n[nH]1
InChIKey: DWBXDMFMVZHVSB-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 min
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 371.81, ALogP 4.09, HBA 6, HBD 3, PSA 102.31, QED 0.62
Compound (SMILES): O=C1CCc2ccc(CCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: PPTRNJJUIFECMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.41, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: VULDVDPDFZYFND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 449.38, ALogP 4.25, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIKey: XBWNTYFNUFPCHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447.37, ALogP 4.21, HBA 5, HBD 1, PSA 61.46, QED 0.55
Compound (SMILES): O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: IXCOCXDWNZNCFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.37, ALogP 4.21, HBA 5, HBD 1, PSA 61.46, QED 0.55
Compound (SMILES): O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIKey: ONWXXZNGMBXUOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.35, ALogP 3.61, HBA 6, HBD 1, PSA 74.35, QED 0.56
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)nc2N1
InChIKey: OCWPTCQPXOGOJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.94, ALogP 3.6, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(F)c4Cl)CC3)nc2N1
InChIKey: NAMQSYKUAOZTKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.93, ALogP 3.74, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl
InChIKey: INPZJTQIZICEOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 428.96, ALogP 3.91, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): Cc1ccccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1
InChIKey: CRHLQSKLPOQEER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.52, ALogP 3.26, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1C
InChIKey: NVMHXLWQTVRZFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.55, ALogP 3.56, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1
InChIKey: GIALFYFYXHAZSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.96, ALogP 3.91, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4F)CC3)nc2N1
InChIKey: NLAPYFUIFIHYFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.93, ALogP 3.74, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1
InChIKey: JMXCICODDRWOSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 482.93, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4C(F)(F)F)CC3)nc2N1
InChIKey: YFIBOKLKHXZNEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.93, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)nc2N1
InChIKey: XJZDTABDIWRHTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.56, ALogP 3.44, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1
InChIKey: VMYDRWOVWUPFPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.58, ALogP 3.83, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCO5)CC3)nc2N1
InChIKey: ANCFDBAFLRCWEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 436.56, ALogP 3.27, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)nc2N1
InChIKey: NRFJXDLMBKNOHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 436.56, ALogP 3.27, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1
InChIKey: QGNOXTFZOLDODX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 430.55, ALogP 4.1, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4c(F)ccc5ccccc45)CC3)nc2N1
InChIKey: XTIPDLJJVIOGHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2N1
InChIKey: YOBZEYPRYAJSBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(F)c5ccccc45)CC3)nc2N1
InChIKey: SNRFPPXPEBWCDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c(F)cccc45)CC3)nc2N1
InChIKey: PZKFEDNPDKFAPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)nc2N1
InChIKey: PLKOFQSGOPKBMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1
InChIKey: CGVZEZGEEUBAEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)nc2N1
InChIKey: PNRXQZLTVQCRMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1
InChIKey: KUULQTCIMCGXIT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human liver microsome SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.51, ALogP 2.34, HBA 8, HBD 2, PSA 117.54, QED 0.6
Compound (SMILES): O=C1CC2(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC2)Oc2ccccc2N1
InChIKey: MDWNFVVVDDPHLK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human liver microsome SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.53, ALogP 2.7, HBA 7, HBD 3, PSA 116.68, QED 0.52
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1
InChIKey: UCCRHQVZBHVRIX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human liver microsome SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.54
Compound (SMILES): CN1CCC2(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC2)Oc2ccccc21
InChIKey: WGKNCBOCXQLHDO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human liver microsome SCD1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.58, ALogP 3.2, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): CN1CCC2(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC2)Oc2ccccc21
InChIKey: PFEGOQVRJUBECN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.57, ALogP 2.59, HBA 8, HBD 2, PSA 103.71, QED 0.58
Compound (SMILES): CCN1CCC2(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC2)Oc2ccccc21
InChIKey: CYOSOQNLLDMDAG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.59, ALogP 2.98, HBA 8, HBD 2, PSA 103.71, QED 0.55
Compound (SMILES): CC(C)N1CCC2(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC2)Oc2ccccc21
InChIKey: PZKBKFUOXSPSOT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.62, ALogP 3.37, HBA 8, HBD 2, PSA 103.71, QED 0.53
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(C2CC2)c2ccccc2O3)nn1
InChIKey: QAMXUJBDEIZWBO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 500.6, ALogP 3.13, HBA 8, HBD 2, PSA 103.71, QED 0.53
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(CC2CC2)c2ccccc2O3)nn1
InChIKey: WPUFSUFYEYOKFL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.63, ALogP 3.37, HBA 8, HBD 2, PSA 103.71, QED 0.49
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(CCO)c2ccccc2O3)nn1
InChIKey: UOBSJRCSGINYIK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.59, ALogP 1.96, HBA 9, HBD 3, PSA 123.94, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(Br)c(=O)n(-c3ccccc3)n2C)CC1
InChIKey: FBUUFCWVFPNPNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.37, ALogP 3.27, HBA 6, HBD 0, PSA 42.64, QED 0.59
Compound (SMILES): Cc1cc(C2CCN(Cc3nc4ccccc4n3C)CC2)nc(N2CCCC2)n1
InChIKey: GXBOKAUMNGPGAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.54, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COc1ccccc1C1CCN(Cc2nc3ccccc3n2C)CC1
InChIKey: MJDLYRJRCRLNGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.45, ALogP 3.96, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3cccc(F)c3)CC2)nc2ccccc21
InChIKey: NGYUBNMUDGWDFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: YEJCZFQPJIMMCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3Cl)CC2)nc2ccccc21
InChIKey: JSPOHQDSHNOLIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3cccc(C#N)c3)CC2)nc2ccccc21
InChIKey: JEBDEWUTVKJJRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.44, ALogP 3.82, HBA 4, HBD 0, PSA 44.85, QED 0.73
Compound (SMILES): CNC(=O)c1cccc(C2CCN(Cc3nc4ccccc4n3C)CC2)c1
InChIKey: GAPMBGSOAFXGAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.31, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): Cn1c(CN2CCC(c3ccc(Cl)cc3F)CC2)nc2ccccc21
InChIKey: ZOSDMAHANBIICB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 357.86, ALogP 4.75, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ncccc21
InChIKey: JJJUTEJMSCWLKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2cnccc21
InChIKey: OPQVLALJVICCEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccncc21
InChIKey: TXHRZLUSZNRUBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2cccnc21
InChIKey: RDQYWMWFIIIGHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1
InChIKey: OQNTWJNDKUVZAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.44, ALogP 4.38, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: OEFVEGDPRVNFMP-VHSXEESVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.49, ALogP 2.56, HBA 7, HBD 2, PSA 93.35, QED 0.68
Compound (SMILES): CN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1
InChIKey: SOJRULJEVFPUAA-WDEREUQCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.52, ALogP 2.82, HBA 7, HBD 2, PSA 79.36, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1101.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1264.59
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(S[C@@H](C(=O)O)c3cccc4ccccc34)n2)c1C
InChIKey: KSKMNZFKRMRMDJ-JOCHJYFZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1)C(=O)O
InChIKey: LWHZXDYTGUIQFY-MRXNPFEDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 575.96, ALogP 7.27, HBA 7, HBD 2, PSA 93.57, QED 0.08
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: HVJBWTVMRIOTEL-MRXNPFEDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.97, ALogP 6.01, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: QBTZAFQFWAVWCS-AKZQISGYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 875.15, ALogP 7.57, HBA 5, HBD 5, PSA 153.03, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): NCCCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: NSKHVDODDKWFSQ-MUUNZHRXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 586.74, ALogP 3.06, HBA 5, HBD 6, PSA 171.93, QED 0.09
Compound (SMILES): NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: YJNCRRHFYYPOPG-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 587.73, ALogP 2.46, HBA 5, HBD 7, PSA 183.96, QED 0.08
Compound (SMILES): N=C(N)N(CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)C(=O)NCCCCN
InChIKey: CJKVLQSBLPTZEI-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.72, ALogP 2.75, HBA 6, HBD 7, PSA 186.66, QED 0.08
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C([O-])C(F)(F)F
InChIKey: BRUUCAKPYVFGTR-RNKBXTRMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 931.22, ALogP 7.03, HBA 5, HBD 6, PSA 187.92, QED 0.02
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: BXHZCNWQGSRNJG-AKZQISGYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 918.18, ALogP 6.3, HBA 6, HBD 6, PSA 182.13, QED 0.02
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: SXOUPAMNUMFIQR-RNKBXTRMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 932.2, ALogP 6.69, HBA 6, HBD 6, PSA 182.13, QED 0.02
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCOCCOCCOCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: JRJMDZIQRUQBIC-GLOFXQGCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 965.23, ALogP 6.45, HBA 8, HBD 5, PSA 180.72, QED 0.02
Compound (SMILES): Cc1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)c(C)[n+]1CCOCCOCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: OUFJHNKSIWJBJY-QSEPFCGTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 907.15, ALogP 6.04, HBA 7, HBD 5, PSA 171.49, QED 0.03
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: XDPWIHSMYHOLPY-QBGRQLKXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 876.14, ALogP 6.97, HBA 5, HBD 6, PSA 165.06, QED 0.02
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: RPIWHOMKGPZNBX-QBGRQLKXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 849.11, ALogP 7.49, HBA 5, HBD 5, PSA 153.03, QED 0.02