lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: ZFACWNWDXKQPJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 394.74, ALogP 4.59, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: FCGGFIQFAJSREN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: BUIOHRKCCSCORH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.19, ALogP 4.22, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: ZUOJEWXMTBAQSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.77, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cccc(CF)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: AJEKYVPZXSBGDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 358.76, ALogP 4.04, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: HDJTXCGDJDPQRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.75, ALogP 4.51, HBA 5, HBD 1, PSA 77, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: BVFCQFJNGZMYRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.74, ALogP 4.59, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: ABUZOTKQQBPGAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.77, ALogP 3.58, HBA 6, HBD 1, PSA 86.23, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)ncc1F
InChIKey: HVAOLBZNERELAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)ccc1F
InChIKey: JZEUSUKNWAQANF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(CF)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: XHKOODWMHYSQAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 376.75, ALogP 4.18, HBA 5, HBD 1, PSA 77, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: XOKCLCRLSIZRQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.74, ALogP 4.65, HBA 5, HBD 1, PSA 77, QED 0.68
Compound (SMILES): Cc1ncc(Oc2cc(Cl)cc(C(=O)Nc3ccc(F)cn3)c2)cn1
InChIKey: VXTZFMURPVPGPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cnc(C)nc3)c2)n1
InChIKey: ZSYPUZAOOWEOLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.8, ALogP 4.19, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Cl)cc(Oc2cncc(F)c2)c1
InChIKey: DIPLMIIVEFADBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.74, ALogP 4.45, HBA 4, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncc(F)c3)c2)n1
InChIKey: AGDUASOAFRXTRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 357.77, ALogP 4.62, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): N#Cc1cncc(Oc2cc(Cl)cc(C(=O)Nc3ccc(F)cn3)c2)c1
InChIKey: DYWOKTOZNTWQJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.76, ALogP 4.19, HBA 5, HBD 1, PSA 87.9, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncc(C#N)c3)c2)n1
InChIKey: VZMXTLFGRRDTCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 364.79, ALogP 4.35, HBA 5, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): Nc1cc(NC(=O)c2cccc(Cl)c2)cc(Oc2cccnc2)c1
InChIKey: HMXKIYPXDUHHDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.78, ALogP 4.36, HBA 4, HBD 2, PSA 77.24, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: YYAZKQIEPQZFBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 324.77, ALogP 4.78, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(Oc2cccnc2)c1
InChIKey: NVOKGGUUOPGPFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 324.77, ALogP 4.78, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)c1
InChIKey: YLINOOJZCDKQLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 304.35, ALogP 4.43, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(Oc2cccnc2)c1
InChIKey: RFHWQPYTEWNTJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 291.31, ALogP 3.52, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)n1
InChIKey: DUGLCCCEFLLNPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 305.34, ALogP 3.83, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)n1
InChIKey: LLWSATGKWOAMDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 319.36, ALogP 4.08, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)n1
InChIKey: WJOAZYOOYPDUDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.34, ALogP 3.53, HBA 5, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cccc(Oc2cccnc2)c1
InChIKey: CQRRXOMPWJRSMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.3, ALogP 3.66, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3cccnc3)c2)n1
InChIKey: ZNLXZOKRZRNBJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.37, ALogP 3.89, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Cc1nsc(NC(=O)c2cccc(Oc3cccnc3)c2)n1
InChIKey: FWHADSJPIUEPFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.35, ALogP 3.29, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cccc(Oc2cccnc2)c1
InChIKey: YSMKZZMJWLWAEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 365.34, ALogP 4.6, HBA 5, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Oc3cccnc3)c2)nn1C
InChIKey: MMZXQZIIPHKELX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 309.33, ALogP 2.56, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cn1cnc(NC(=O)c2cccc(Oc3cccnc3)c2)n1
InChIKey: OXYPKCLVWYGKRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.3, ALogP 2.25, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3cncnc3)c2)n1
InChIKey: HBQXKBHHJWJRLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.35, ALogP 3.29, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
InChIKey: AXVLPJHYYFHCHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor allosteric binding site (unknown origin)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1csc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: JBUDGQFEYJAIBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.8, ALogP 3.94, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cncnc3)cc(C(F)(F)F)c2)n1
InChIKey: IKDQCWFUKVYOBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.35, ALogP 4.3, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: WPPUQPQIWFRMGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.28, ALogP 3.19, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: GAENEKJGLXICIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)c1
InChIKey: IXRVAEYDHWYODF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.32, ALogP 3.36, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cc(C(F)(F)F)c1
InChIKey: BYYARMUYPWBERE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.29, ALogP 4.07, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): N#Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)c1
InChIKey: DUSPKBHMACRROB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 335.3, ALogP 2.93, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: JRBVPKPLAFJGPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): CCCc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
InChIKey: GRDXCGZCXXWBFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.4, ALogP 4.07, HBA 6, HBD 1, PSA 77, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)sc1F
InChIKey: ZLESPSYSYGEQOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 348.33, ALogP 3.56, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1nc(CF)cs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: REAQGCOITRLVMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.33, ALogP 3.59, HBA 6, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)N(CCO)CCO
InChIKey: ZJFAWHHRLUODQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 60 mins by ELISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 369.47, ALogP 0.38, HBA 7, HBD 3, PSA 106.52, QED 0.48
Compound (SMILES): Cl.O=C(O)c1cc(Cl)ccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: IAGGSXOUNLEAJP-CDROLBIXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.87, ALogP 3.36, HBA 4, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): Cl.O=C(O)c1cc(Cl)ccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: HMMNRZUDRPDIQF-CDROLBIXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.8, ALogP 2.65, HBA 4, HBD 3, PSA 95.86, QED 0.77
Compound (SMILES): Cl.O=C(O)c1c(F)cccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: DQSVRHYAJQTZIB-CGLRNCBJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 337.35, ALogP 2.13, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): Cl.O=C(O)c1ccccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: ZFFWOBJIGRPDLM-CBZOTKRNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.36, ALogP 2, HBA 4, HBD 3, PSA 95.86, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: VZIZJQPFNOXKGE-OPDFLTKYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.43, ALogP 2.71, HBA 4, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1N[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: CFFVIMKQYLDJRV-OXIQGZBJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.37, ALogP 2.03, HBA 4, HBD 4, PSA 98.66, QED 0.68
Compound (SMILES): Cl.O=C(O)c1cccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1
InChIKey: JACHQWWAKOTLDP-KXFBXADVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.36, ALogP 2, HBA 4, HBD 3, PSA 95.86, QED 0.79
Compound (SMILES): O=C(O)c1cccc(S[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1
InChIKey: CMUVUEVCKRSHCG-NEBZKDRISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 335.43, ALogP 2.71, HBA 4, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): Cl.O=C(O)c1ccc(-c2ccccc2)cc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: BYAGIHXEDRLXIA-MUZPBVMXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.46, ALogP 3.66, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)O)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: OYHIHXHERNGPOC-AHIVOZEXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 333.38, ALogP 2.3, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): Cl.O=C(O)c1ccc(Cl)cc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: XLLOMMKFJCXDEC-CDROLBIXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.87, ALogP 3.36, HBA 4, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCO2)c1
InChIKey: QTMQGFVLXXWUDA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.48, ALogP 3.93, HBA 6, HBD 2, PSA 103.54, QED 0.53
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIKey: BFZHCUBIASXHPK-ATWVFEABSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Transactivation of human recombinant mineralocorticoid receptor expressed in HEK-293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.47, ALogP 3.69, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CCOC(=O)/C(CN[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21)=N\O
InChIKey: FBPRINXJBVCWRI-SVMSQMNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 458.6, ALogP 3.68, HBA 7, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): NCCCOCCOCCOCCNC(=O)CCC(=O)NCCNC(=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: DOLVYXIAWXUFAZ-JFRIYMKVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 904.08, ALogP 0.59, HBA 10, HBD 10, PSA 304.74, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RSHSYTFSXZEIOX-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1625.99
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)CCNC(=O)CCC(=O)NCCCCCCNC(=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: VUNSOCGMBRUSCG-FRMZLZDCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1964.4
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=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: MSFCSRGFBOQVFY-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 757.9, ALogP 0.15, HBA 7, HBD 10, PSA 277.05, QED 0.04
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=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: MSFCSRGFBOQVFY-CZCBIWLKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 757.9, ALogP 0.15, HBA 7, HBD 10, PSA 277.05, QED 0.04
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=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: FKLPZFXVYBYMIS-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 828.98, ALogP -0.34, HBA 8, HBD 11, PSA 306.15, QED 0.03
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=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: FKLPZFXVYBYMIS-UCRKPPETSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 828.98, ALogP -0.34, HBA 8, HBD 11, PSA 306.15, QED 0.03
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=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: VWSWQPAVQMMCPT-MDYNBEAQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 900.06, ALogP -0.83, HBA 9, HBD 12, PSA 335.25, QED 0.03
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=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: VWSWQPAVQMMCPT-GXUZKUJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 900.06, ALogP -0.83, HBA 9, HBD 12, PSA 335.25, QED 0.03
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=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: RYLWAKKPBHUCLE-SKRAEFHRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 971.13, ALogP -1.33, HBA 10, HBD 13, PSA 364.35, QED 0.02
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=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: RYLWAKKPBHUCLE-KGLWNCEWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.13, ALogP -1.33, HBA 10, HBD 13, PSA 364.35, QED 0.02
Compound (SMILES): NCCOCCOCCNC(=O)CCC(=O)NCCNC(=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: DFFWMMJLBLFNAV-MDYNBEAQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 846, ALogP 0.19, HBA 9, HBD 10, PSA 295.51, QED 0.03
Compound (SMILES): NCCOCCOCCNC(=O)CCC(=O)NCCNC(=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: DFFWMMJLBLFNAV-GXUZKUJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 846, ALogP 0.19, HBA 9, HBD 10, PSA 295.51, QED 0.03
Compound (SMILES): NCCCOCCOCCOCCNC(=O)CCC(=O)NCCNC(=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: DOLVYXIAWXUFAZ-GKEJWYBXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 904.08, ALogP 0.59, HBA 10, HBD 10, PSA 304.74, QED 0.02
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=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: LBODTNMZCCOGSK-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=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: LBODTNMZCCOGSK-QBZSOHMWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FRMILORZHWVZRG-SFDIVQKFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1581.89
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-NQIIEAPRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1702
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-KHWXROTFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1702
Compound (SMILES): CCC(=O)NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PXNWBWKPLQHYRI-RZYNTDKESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1758.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VGLAKDPLQDLNLW-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1539.94
Compound (SMILES): NCCCCCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIKey: FQDXWQBSEAPLCI-KZEFQRMPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1038.27
Compound (SMILES): N/C(=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: YDUORKXCUINLAJ-YWSWRHJRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1085.32
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VTTARGWCWRDOCN-YZCGSYMESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1285.56
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCCCCCNC(=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: KTDUOPZXELVWII-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1541.91
Compound (SMILES): NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=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: NPHSKAKDPVIVPI-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1541.91
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=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: ZCPWOSPECIMESU-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1605.91
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=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: DFTTXCVAQGMFHN-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1633.96
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-QHCPKHFHSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]Tyr-NPFF from human NPFFR2 expressed in green monkey Cos-1 cells
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): NCCOCCOCCNC(=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: JXFDXGIWTUPDDW-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 1.71, HBA 7, HBD 7, PSA 202.42, QED 0.06
Compound (SMILES): NCCOCCOCCNC(=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: JXFDXGIWTUPDDW-JMAPEOGHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 1.71, HBA 7, HBD 7, PSA 202.42, QED 0.06
Compound (SMILES): NCCOCCOCCNC(=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: FQCLJGUYWHTKFZ-CZCBIWLKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 703.84, ALogP 1.17, HBA 7, HBD 8, PSA 237.31, QED 0.05
Compound (SMILES): NCCCCCCNC(=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: JODPBNQQLHVQMY-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 671.85, ALogP 2.7, HBA 5, HBD 8, PSA 218.85, QED 0.05
Compound (SMILES): NCCCCNC(=O)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: MKLMMDXOWCKMMH-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.68, ALogP 3.14, HBA 5, HBD 6, PSA 145.58, QED 0.16