lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1
InChIKey: MKQISTQPDCMIKE-VWLOTQADSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 423.6, ALogP 3.44, HBA 4, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCc2ccccc21
InChIKey: KRHADFQFXOESJZ-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 324.42, ALogP 2.86, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(Cc2ccccc2)c2ccccc21
InChIKey: XRSVQCVOLXXZHN-QBGQUKIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.55, ALogP 4.64, HBA 3, HBD 2, PSA 66.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: CTWBAHNLIQXLPU-QFIPXVFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.51, ALogP 3.36, HBA 3, HBD 2, PSA 66.56, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(CCCc2ccccc2)CC1
InChIKey: VOBKLOJXJBMNQG-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.56, ALogP 4.14, HBA 3, HBD 2, PSA 66.56, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: DEPLIXINVXNOOD-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.55, ALogP 2.66, HBA 4, HBD 2, PSA 69.8, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2cccc3ccccc23)CC1
InChIKey: ONJXNUUVHYKXSO-MHZLTWQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.61, ALogP 3.81, HBA 4, HBD 2, PSA 69.8, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/c2cccc3ccccc23)CC1
InChIKey: XQBMIUYKELQWJM-FJEQHEBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.59, ALogP 3.89, HBA 4, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: GRAAXIYUEYXTQJ-MDHMRFPLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPYY2 receptor (unknown origin)
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2644.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cccnc1SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WLJMFIHMNNWSTN-LQFWIBAVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to NPYY5 receptor (unknown origin)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 4059.65
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C)ns3)cc2F)CC1
InChIKey: NAALIFWBMQLWGT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.61, ALogP 4.38, HBA 6, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): CCc1nc(-c2ccc(N3CCN(C(C(=O)N(CC)CC)c4ccccc4)CC3)c(F)c2)no1
InChIKey: KJSOWVCTOYFDJE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.57, ALogP 4.17, HBA 6, HBD 0, PSA 65.71, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2F)CC1
InChIKey: MRXWAOJWXFRSQV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.58, ALogP 4.48, HBA 6, HBD 0, PSA 65.71, QED 0.48
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3noc(C(C)(C)C)n3)cc2F)CC1
InChIKey: KJRGMGDNLGNNMF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.63, ALogP 4.9, HBA 6, HBD 0, PSA 65.71, QED 0.47
Compound (SMILES): CCC(CC)c1nc(-c2ccc(N3CCN(C(C(=O)N(CC)CC)c4ccccc4)CC3)c(F)c2)no1
InChIKey: HYZITMLDKVZQPY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.65, ALogP 5.51, HBA 6, HBD 0, PSA 65.71, QED 0.36
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3noc(CF)n3)cc2F)CC1
InChIKey: MBENLYQROBDXOZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.54, ALogP 4.08, HBA 6, HBD 0, PSA 65.71, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3c(C)noc3C)cc2F)CC1
InChIKey: FBBJLRYJOGDTPD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 4.83, HBA 5, HBD 0, PSA 52.82, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cnn(C)c3)cc2F)CC1
InChIKey: JDWIIAKYRZTKOX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.57, ALogP 3.96, HBA 5, HBD 0, PSA 44.61, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cccnc3)cc2F)CC1
InChIKey: QDTNQMONVVMUTB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 446.57, ALogP 4.62, HBA 4, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1
InChIKey: GIAIFAPVDGKYBJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.58, ALogP 5.22, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3OC)cc2F)CC1
InChIKey: YEVGQRODFOZWOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.61, ALogP 5.23, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncno3)CC2)c(F)c1
InChIKey: ZPJMIZVIRIHGIX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.55, ALogP 4.5, HBA 6, HBD 1, PSA 74.5, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(C)no3)CC2)c(F)c1
InChIKey: SFRNDJZCGKGVPA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.57, ALogP 4.8, HBA 6, HBD 1, PSA 74.5, QED 0.51
Compound (SMILES): CCc1noc(C(c2ccccc2)N2CCN(c3ccc(NC(=O)C(CC)CC)cc3F)CC2)n1
InChIKey: AMPRKYXQMPOVTC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.6, ALogP 5.06, HBA 6, HBD 1, PSA 74.5, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: YKKMKYMLNAUMFB-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: QOZGMVAYBZUQCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2456 nM (pChEMBL 5.610000133514404)
Descriptors: MW 583.14, ALogP 3.92, HBA 9, HBD 4, PSA 167.99, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: XWANZPPOLTWYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5328 nM (pChEMBL 5.269999980926514)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DHMDQCDJMIRJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5867 nM (pChEMBL 5.230000019073486)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DSCYGIFZTREXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6506 nM (pChEMBL 5.190000057220459)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: CDGGKZAWLHCECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3478 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.14, ALogP 3.26, HBA 8, HBD 6, PSA 187.1, QED 0.08
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: YXCICDFDWQAFDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5329 nM (pChEMBL 5.269999980926514)
Descriptors: MW 606.15, ALogP 3.43, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: HCJJDZZMUBIVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6428 nM (pChEMBL 5.190000057220459)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COESCMBZZPSMGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5489 nM (pChEMBL 5.260000228881836)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COYAXHUTWXAHDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3576 nM (pChEMBL 5.449999809265137)
Descriptors: MW 618.55, ALogP 3.8, HBA 9, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: YWLQTOODWWWXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4519 nM (pChEMBL 5.340000152587891)
Descriptors: MW 617.56, ALogP 3.97, HBA 8, HBD 4, PSA 160.67, QED 0.17
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nnc(C(C)C)o3)CC2)c(F)c1
InChIKey: UBOWVVCQDNTMSY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.63, ALogP 5.62, HBA 6, HBD 1, PSA 74.5, QED 0.42
Compound (SMILES): CCc1nc(C(c2ccccc2)N2CCN(c3ccc(NC(=O)C(CC)CC)cc3F)CC2)no1
InChIKey: AJVHBMWMIXVHJJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.6, ALogP 5.06, HBA 6, HBD 1, PSA 74.5, QED 0.46
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3cc(C)no3)CC2)c(F)c1
InChIKey: LDOZYFUOZWKVOM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.59, ALogP 5.41, HBA 5, HBD 1, PSA 61.61, QED 0.48
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)C3CCOC3)CC2)c(F)c1
InChIKey: LTRWQMODKGLKAX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncccn3)CC2)c(F)c1
InChIKey: PRWQLCHRAFQBQM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.59, ALogP 4.9, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)no3)cc2C#N)CC1
InChIKey: QDVWBTPNXFKJMX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.62, ALogP 4.46, HBA 7, HBD 0, PSA 89.5, QED 0.46
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3cccc(F)c3)c3ncco3)CC2)c(C#N)c1
InChIKey: OBMRGDMNCCNFEB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.57, ALogP 4.97, HBA 6, HBD 1, PSA 85.4, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C)no3)cc2F)CC1
InChIKey: FBBYXQHEXKOXOL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 451.55, ALogP 3.92, HBA 6, HBD 0, PSA 65.71, QED 0.54
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)no3)cc2F)CC1
InChIKey: AIBHVTSSZVDNBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 479.6, ALogP 4.73, HBA 6, HBD 0, PSA 65.71, QED 0.47
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3noc(C(C)C)n3)cc2F)CC1
InChIKey: PVDFEHOTVBRHCY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.6, ALogP 4.73, HBA 6, HBD 0, PSA 65.71, QED 0.47
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)o3)cc2F)CC1
InChIKey: DFIXOHHDSXMFPY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.6, ALogP 4.73, HBA 6, HBD 0, PSA 65.71, QED 0.47
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1
InChIKey: XAZIALPLCJGWQO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.62, ALogP 4.47, HBA 5, HBD 1, PSA 68.36, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)n(C)n3)cc2F)CC1
InChIKey: AOVOLLWAVPUHLY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 492.64, ALogP 4.48, HBA 6, HBD 0, PSA 57.5, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(=O)n(C(C)C)[nH]3)cc2F)CC1
InChIKey: PXNQTAQYMAQRAG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 493.63, ALogP 4.3, HBA 5, HBD 1, PSA 64.58, QED 0.51
Compound (SMILES): CCc1cnc(-c2ccc(N3CCN(C(C(=O)N(CC)CC)c4ccccc4)CC3)c(F)c2)o1
InChIKey: IRJGJCPWQLFDMH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.59, ALogP 4.77, HBA 5, HBD 0, PSA 52.82, QED 0.48
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)n[nH]3)cc2F)CC1
InChIKey: RCCMWTZGQGINTI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 449.57, ALogP 4.26, HBA 4, HBD 1, PSA 55.47, QED 0.59
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(F)cc3)CC2)c(F)c1
InChIKey: DCOYPMCEVNLQHK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.63, ALogP 5.07, HBA 4, HBD 1, PSA 55.89, QED 0.49
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(Cl)cc3)CC2)c(F)c1
InChIKey: PXDVUVKKWLJTKD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.09, ALogP 5.59, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(C#N)cc3)CC2)c(F)c1
InChIKey: CEDAKPOHYDUPNB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 507.65, ALogP 4.8, HBA 5, HBD 1, PSA 79.68, QED 0.5
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC)cc3)CC2)c(F)c1
InChIKey: WZXJEUGQWKMQDI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.67, ALogP 4.94, HBA 5, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): CCOc1ccc(C(C(=O)N(CC)CC)N2CCN(c3ccc(NC(=O)C(CC)CC)cc3F)CC2)cc1
InChIKey: IYKXJCCHLHRIKL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 526.7, ALogP 5.33, HBA 5, HBD 1, PSA 65.12, QED 0.41
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1
InChIKey: HDXLXOKQGJWRBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 566.64, ALogP 5.83, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(O)cc3)CC2)c(F)c1
InChIKey: KTZOQKWRNKKNOI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.64, ALogP 4.64, HBA 5, HBD 2, PSA 76.12, QED 0.5
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(F)c(F)c3)CC2)c(F)c1
InChIKey: BHTQTYWKLPJAQN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 518.62, ALogP 5.21, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(F)cc3F)CC2)c(F)c1
InChIKey: QHAGOAOEHVVQBS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.62, ALogP 5.21, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCC(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIKey: WEXSUGUJPGAIFU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.66, ALogP 6.07, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)C3CCOC3)cc2F)CC1
InChIKey: PIERBKCRZATOBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.61, ALogP 4.67, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Cc3c(C)noc3C)cc2F)CC1
InChIKey: SVBPNVLVQULYRF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.65, ALogP 5.48, HBA 5, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)cnn3C(C)(C)C)cc2F)CC1
InChIKey: CCONKWUBYYLGDN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 548.71, ALogP 5.07, HBA 6, HBD 1, PSA 73.71, QED 0.43
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Cc3c(C)noc3C)cc2F)CC1
InChIKey: ABUDMCZYSZRCBM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.64, ALogP 4.34, HBA 6, HBD 1, PSA 81.92, QED 0.45
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: FLXYUGNZQXUHDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.63, ALogP 4.81, HBA 6, HBD 2, PSA 93.95, QED 0.44
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)cc2F)CC1
InChIKey: DUYMQZQSVQSGJR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 565.13, ALogP 6.13, HBA 4, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2F)CC1
InChIKey: CAVHOWBMUHUXQX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.73, ALogP 6.01, HBA 4, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CC[C@H](C)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIKey: IQNHFBHROUOCHC-JINQPTGOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.62, ALogP 4.54, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3CCCC3)cc2F)CC1
InChIKey: OTNUGEUGUJPRBL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.63, ALogP 4.69, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1
InChIKey: MSJRDCWZJJRJIG-BWDMCYIDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.6, ALogP 3.53, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)CC3CCCC3)cc2F)CC1
InChIKey: AORILWRHGAKZKP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.66, ALogP 5.08, HBA 4, HBD 1, PSA 55.89, QED 0.53
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)CC3CC3)cc2F)CC1
InChIKey: BORLQCCBXQSZKN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.6, ALogP 4.3, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3(C)CCCCC3)cc2F)CC1
InChIKey: JQUXSIDEHJSXQK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.68, ALogP 5.47, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3cccc(F)c3)CC2)c(F)c1
InChIKey: NXXRIQQOANEECJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 500.63, ALogP 5.07, HBA 4, HBD 1, PSA 55.89, QED 0.49
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3cccc(Cl)c3)CC2)c(F)c1
InChIKey: UBXNGZBRCKMVAU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.09, ALogP 5.59, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3cccc(OC)c3)CC2)c(F)c1
InChIKey: NPSSUDNJRFRFLZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.67, ALogP 4.94, HBA 5, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ncc[nH]3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: UOGCNMICLUUGCG-MDZDMXLPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.59, ALogP 4.03, HBA 4, HBD 1, PSA 72.54, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIKey: XRAMXCSSJDAZPZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.61, ALogP 4.41, HBA 6, HBD 1, PSA 81.92, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)cnn3CC)cc2F)CC1
InChIKey: NPFSXTLMPMIVAU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 520.65, ALogP 4.33, HBA 6, HBD 1, PSA 73.71, QED 0.45
Compound (SMILES): C/C=C/C(=O)N(c1ccc2c(c1)N(C(C)=O)CC2)C1CCN(Cc2ccccc2)CC1
InChIKey: BGOBWXKUOQUIBQ-XVNBXDOJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 417.55, ALogP 4.17, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CN(C)CCCN(C(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1SCc1ccccc1
InChIKey: ZUZMNLOLVUZTAD-RPBOFIJWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from NPYY2 receptor (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.64, ALogP 6.07, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)[C@H]3C[C@@H]3c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: MJNIGBVBXCIUSS-IHLOFXLRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 493.65, ALogP 5.4, HBA 3, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CC(=O)N1CCc2ccc(N(C/C=C\c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: MLLLFLGHHBZUNH-JYRVWZFOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 465.64, ALogP 5.78, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): CC(=O)N1CCc2ccc(N(CC#Cc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: HURUXUSFXJRQIC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.63, ALogP 5.12, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): CCC(=O)NCCNC(=O)CCCC(=O)NC(=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
InChIKey: ZLLSLVBUZXQBDW-QLPPRLQFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPYY2 receptor (unknown origin) preincubated for 20 mins
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 1108.31
Compound (SMILES): CCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC)ccc21
InChIKey: UTTXPSRSTNWYTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]-kainate from GluK2 receptor (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 295.38, ALogP 4.65, HBA 3, HBD 0, PSA 23.39, QED 0.7
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(C(C)C)no3)CC2)c(F)c1
InChIKey: IWJDLSFTYLLWCQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 493.63, ALogP 5.62, HBA 6, HBD 1, PSA 74.5, QED 0.42
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(-c4ccccc4)no3)CC2)c(F)c1
InChIKey: SCLPDBSDKXQSNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human NPYY2 receptor
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.64, ALogP 6.16, HBA 6, HBD 1, PSA 74.5, QED 0.28
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccnc2)s1
InChIKey: PSQKRXABUNNCAU-UXBLZVDNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 287.37, ALogP 2.16, HBA 4, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccncc2)s1
InChIKey: VALWXMQHXJOZQE-JXMROGBWSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 10060 nM (pChEMBL 5)
Descriptors: MW 287.37, ALogP 2.16, HBA 4, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: QGRFVEURMJOKKY-XYOKQWHBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 343.43, ALogP 2.12, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: CPCSMJVQCYFBJO-UKTHLTGXSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 357.46, ALogP 2.46, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIKey: GTKPBIAPZHSTSV-RVDMUPIBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.5, ALogP 2.23, HBA 5, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)s1
InChIKey: VQVWNSAKTCLDBG-GHRIWEEISA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.57, ALogP 1.82, HBA 6, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: HNMYCWMFZDULLX-APZQELAWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1740.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MGCYWLIOYRXTDE-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1609.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at Sprague-Dawley rat alpha3beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1807.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WINQUAHGULGZED-YTEPHYKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 6 to 10 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1981.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1651.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LKHNWNJXVYAMBI-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nAChR (unknown origin) expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1663.91
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: VFBLBKKMLKAPON-VFWMWCIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 (unknown origin) nAChR
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1569.85
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1311.6
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: SVNSCQIKKAACJG-UVZSDQJASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1572.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Inhibition of mouse alpha1beta1deltaepsilon nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1489.82
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: KSYNEVQBVXQRCY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.89, ALogP 1.58, HBA 6, HBD 2, PSA 114.04, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cccc(Cl)c1
InChIKey: CNZJIFMICCWVNM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 441.87, ALogP 1.57, HBA 5, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): CCN(CC)c1cccc(C(=O)N/N=C(\C)c2cccc(C)c2)c1
InChIKey: XYWLQLKABSSOMN-LTGZKZEYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.44, ALogP 4, HBA 3, HBD 1, PSA 44.7, QED 0.65