lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PPULFMUCXUFXFS-PNZSKDCGSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 3979.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MLPXAEWHSAPBSG-ZZFUMOBZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 4013.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AMFPUGRHESXCNA-WLXCVKOTSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 4052.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cccc5ccccc45)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: IPRFOFLOYPAGPA-GMHOJBPUSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 4063.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LBUJARQQUVGRHC-JQJVJYKASA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 4085.95
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MOGUMJAJYFSRJV-UYPBEPAQSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 4128.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PAQMLZRPUJXEKV-AZNJJWNESA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 4101.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LKNQEIFVYZPGTP-PCLVAITDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 4109.94
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CC2)CC1
InChIKey: DHFMNRHFVSQCPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.89, ALogP 4.02, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
InChIKey: YKSIZFAAHBYGMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 364.92, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCC2)CC1
InChIKey: RVKSBAURRKECBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.94, ALogP 4.8, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCCC2)CC1
InChIKey: YVCAJCVHBUZCNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407, ALogP 5.58, HBA 4, HBD 1, PSA 55.56, QED 0.36
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCC2CCCCC2)CC1
InChIKey: HBJRTZJDKYEAKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 407, ALogP 5.58, HBA 4, HBD 1, PSA 55.56, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2C)CC1
InChIKey: FSZQXBYUVRKUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 407, ALogP 5.43, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccccc2)CC1
InChIKey: LVVYCYIWSNRYGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 386.92, ALogP 4.81, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2cccnc2)CC1
InChIKey: ITDACBKZDRJEOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 387.91, ALogP 4.2, HBA 5, HBD 1, PSA 68.45, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1/C(CCC1CCN(CC2CCCCC2)CC1)=N/O
InChIKey: AXHPQZJBCUOUAV-NJNXFGOHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.99, ALogP 5.18, HBA 5, HBD 2, PSA 71.08, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: CSNVRKSBTKHYQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 394.99, ALogP 5.04, HBA 4, HBD 2, PSA 58.72, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC1CCN(CC2CCCCC2)CC1
InChIKey: FQTXEUSQQPBRJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.94, ALogP 4.38, HBA 5, HBD 1, PSA 64.79, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JKTHEHVHKZOFOB-FXKQBWBBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 4101.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MHCFCBKACKZMRG-HTFUMWKFSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 4074.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: URPPTSKYAICHHE-RBMRBQIVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4009.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NYYLLHPJFRXNNL-ZMCUZXMISA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 4025.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HKGIIDMRRIZCBC-GODGPPIMSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 4041.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AEOWWHISFCXAPB-XXWVQHFSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 4007.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RTOOFVOZLOJQBN-FCHOXOAJSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 4053.85
Compound (SMILES): Cc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n(C)c1
InChIKey: HSJFJXIKCSINLE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.37, ALogP 2.45, HBA 7, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIKey: HWTSSMIDLURKPL-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 595.65, ALogP 5, HBA 8, HBD 3, PSA 138.21, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)CC2
InChIKey: ZJQWHJDXKHHLEP-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 677.78, ALogP 6.73, HBA 9, HBD 3, PSA 138.21, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C(=O)Nc3ccccc3N)c1)CC2
InChIKey: SBVUMVNNMLZQMY-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 595.65, ALogP 5, HBA 8, HBD 3, PSA 138.21, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c1)CC2
InChIKey: ALOLAACYCYRUIP-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 677.78, ALogP 6.73, HBA 9, HBD 3, PSA 138.21, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIKey: HOJQCQBLATVWAW-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 581.67, ALogP 5.36, HBA 8, HBD 3, PSA 121.14, QED 0.23
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)CC2
InChIKey: OHIVLDZJOUAGMQ-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 663.8, ALogP 7.09, HBA 9, HBD 3, PSA 121.14, QED 0.14
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZPHIGTVCQCUOM-NZPOSQPQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1515.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JBNSHIKLHTWOLJ-BJXAQNDDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1481.77
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c1)CC2
InChIKey: SEHZWARTKKUTQR-LJAQVGFWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 19680 nM (pChEMBL 4.710000038146973)
Descriptors: MW 663.8, ALogP 7.09, HBA 9, HBD 3, PSA 121.14, QED 0.14
Compound (SMILES): O=c1oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc2c2c1CCCC2
InChIKey: OSIQHLHPEJAMTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 21950 nM (pChEMBL 4.659999847412109)
Descriptors: MW 566.75, ALogP 5.6, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Nc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: SDXXOBJFUGAGFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 37960 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.67, ALogP 4.3, HBA 8, HBD 2, PSA 96.86, QED 0.25
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: KSBYNLFEJIVFPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 28760 nM (pChEMBL 4.539999961853027)
Descriptors: MW 580.65, ALogP 5.74, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): CCOc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: FZVNQFHQTVISSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 78590 nM (pChEMBL 4.110000133514404)
Descriptors: MW 556.71, ALogP 5.12, HBA 8, HBD 1, PSA 80.07, QED 0.2
Compound (SMILES): COc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: BCVGDFVUHQSRKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 542.68, ALogP 4.73, HBA 8, HBD 1, PSA 80.07, QED 0.23
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: GDFJHAWHVPWSSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 53070 nM (pChEMBL 4.28000020980835)
Descriptors: MW 561.13, ALogP 5.68, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: QXXGDBDNPIPTRF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 15070 nM (pChEMBL 4.820000171661377)
Descriptors: MW 540.71, ALogP 5.34, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): Cc1cc2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: LSWKLICEAUQVMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 526.68, ALogP 5.03, HBA 7, HBD 1, PSA 70.84, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: SMGUTCNZXGIUCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 66740 nM (pChEMBL 4.179999828338623)
Descriptors: MW 526.68, ALogP 5.03, HBA 7, HBD 1, PSA 70.84, QED 0.24
Compound (SMILES): O=c1ccc2ccc(OCCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: ORSILIXUUUCZAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 568.76, ALogP 6.28, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1ccc2ccc(OCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: TWJIVHLWRFWASS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 554.74, ALogP 5.89, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: IWYTZZGVDJBXMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.71, ALogP 5.5, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: OXKYZMPZZYQADV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1ccc2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: PIWUWOLYFQAYGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.65, ALogP 4.72, HBA 7, HBD 1, PSA 70.84, QED 0.26
Compound (SMILES): O=c1ccc2ccc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: HZLYSFRTSCJXAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.74, ALogP 5.89, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1ccc2ccc(OCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: CDBHIFNESFKIAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 540.71, ALogP 5.5, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: CSMTZEMMWNIZNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: RUDSZRKFTPRYSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 512.65, ALogP 4.72, HBA 7, HBD 1, PSA 70.84, QED 0.26
Compound (SMILES): O=c1ccc2ccc(OCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: UAPFPZISLYDWMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 498.63, ALogP 4.33, HBA 7, HBD 1, PSA 70.84, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NSGBTMHKEUUTQE-JTNSDRKUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1481.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DGOUJOXCMKHATK-PTCZXMLUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1467.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)O
InChIKey: ZUXAJWYLHXMZDG-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1545.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIKey: VYBQGBGWZPGCGF-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1529.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(=O)O
InChIKey: DNZOZSFYEXPSTN-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1516.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIKey: QFPRNTAIYSROAR-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1516.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccn1)C(=O)O
InChIKey: RGUZZFBYWVCAKS-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1516.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: XNNPZUMSOVYESN-RHBFSANCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1501.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: QFEGHWQFCRDQES-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1529.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-CFQBONLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of GalphaoA subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1621.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: YIASTNCJNBIHGL-DUUIKECUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1619.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)O
InChIKey: BTJKTFFTDMMWKG-WBKVLSSRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1541.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1c2ccccc2Cc2ccccc21)C(=O)O
InChIKey: HOEQKYCQDHTJOB-GWKLMXKGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1617.92
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O
InChIKey: LLNWPIRBYFINCK-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1571.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
InChIKey: KQAXOWLELWLFHX-SVYNBKJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1529.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(Cc1ccccc1)C(=O)O
InChIKey: KQAXOWLELWLFHX-HMTJLVBZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1529.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CCc2ccccc21
InChIKey: URVYWLHJWRGZDE-JCSUVONJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1527.8
Compound (SMILES): CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: KOCVKGYKBLJEPK-LYBHJNIJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-BIM from recombinant human Bcl-XL expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 4.4, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/C(c1ccccc1)c1ccccc1
InChIKey: YNCKUVWUXFTUOR-HAVVHWLPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-BIM from recombinant human Bcl-XL expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 6.29, HBA 4, HBD 0, PSA 45.56, QED 0.35
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: YPLBYQXNSWCZEB-XQNSMLJCSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.53, ALogP 6.28, HBA 4, HBD 0, PSA 45.56, QED 0.36
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccc2ccccc2c1
InChIKey: YIFNDDDVTPQXMK-KGENOOAVSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.49, ALogP 5.77, HBA 4, HBD 0, PSA 45.56, QED 0.41
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ncc[nH]1
InChIKey: REIKSWQMCGHUHP-UKTHLTGXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-BIM from recombinant human Bcl-XL expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.39, ALogP 3.34, HBA 5, HBD 1, PSA 74.24, QED 0.75
Compound (SMILES): CCOc1ccccc1CC(=O)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: WAZBEPBLIOTKPH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-BIM from recombinant human Bcl-XL expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.51, ALogP 4.36, HBA 6, HBD 0, PSA 71.86, QED 0.53
Compound (SMILES): CCOc1ccccc1C(=O)C(=O)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: UMGNFVLTIYHFNC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-BIM from recombinant human Bcl-XL expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 433.49, ALogP 4, HBA 7, HBD 0, PSA 88.93, QED 0.32
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)N=C1C
InChIKey: BPJKUWXILSKTLE-FVDSYPCUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.53, ALogP 4.71, HBA 7, HBD 2, PSA 89.76, QED 0.5
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccccc3)c2)N=C1C
InChIKey: BWWTWUUFQHIECR-RWEWTDSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 414.47, ALogP 4.65, HBA 6, HBD 2, PSA 86.52, QED 0.58