lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCC1C
InChIKey: SEHYKDKJFNZRFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.38, ALogP 5.42, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1[C@H](C)CCC[C@@H]1C
InChIKey: CUWRBQDVHWDJCB-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.41, ALogP 5.8, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: ZSLPFNBEXNZBAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.41, ALogP 5.66, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1
InChIKey: KXTOHQQZXQCPKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.38, ALogP 5.42, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCOCC1
InChIKey: IMWLRARKGKMHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 437.32, ALogP 3.87, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-WHJHLYOLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-YPPWXEPUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2888 nM (pChEMBL 5.539999961853027)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-VSGCBGRSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): O=C1CCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VEXMLGRNFUUGTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 349.86, ALogP 2.39, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-KQFGUURLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: VOSMSHCJSJBJOD-KSWCRKJXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 603.68, ALogP 7.31, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: CHYPABFSTPTACZ-DUNBPCILSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 599.66, ALogP 6.87, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: QCXYVMFKAJYFNH-DUNBPCILSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 605.65, ALogP 6.75, HBA 5, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: XTOBAVZIBVVXLS-VTVZGJJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 601.63, ALogP 6.31, HBA 7, HBD 3, PSA 134.36, QED 0.3
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCC1
InChIKey: DIGSPDFIECXXEM-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 461.01, ALogP 2.68, HBA 5, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIKey: JQGSUXZAAKIPPD-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 475.03, ALogP 3.07, HBA 5, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): O=C(CC1CC2CCC1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
InChIKey: XHIDRVCCMYQHQX-HFHBMHTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.07, ALogP 3.31, HBA 5, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): O=C1C[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PWFKOTHBUIUXGW-FADFPCINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 21190 nM (pChEMBL 4.670000076293945)
Descriptors: MW 527.11, ALogP 3.7, HBA 5, HBD 1, PSA 72.96, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: KVMZOTTULOREGX-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.63, ALogP 4.56, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: YXRLENJRMMVUDH-OOZDBRQBSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 588.67, ALogP 6.45, HBA 4, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: SQCUILFEAKKVAC-RFJGZHNSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 584.64, ALogP 6.01, HBA 6, HBD 2, PSA 113.1, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)CC2CC3CCC2C3)CC1
InChIKey: VCCYTIFUNPMUAI-FVPXYTCKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 453.67, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: MTBJTQZAQADZQL-JDVJWJCPSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 570.62, ALogP 6.09, HBA 6, HBD 2, PSA 113.1, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZIRYRORSOPJCRQ-SKQAHVGISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.71, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): O=C(C1CCCCC1)N1CCC[C@H]1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KKQKXXNCYFHKTJ-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 432.05, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(CC1CC2CCC1C2)N1CCC[C@H]1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PHXREEFTPPBZIF-HBSCBHPYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 458.09, ALogP 5.45, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: GZGAUBCVTUVGJU-SUMMSQPPSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.55, ALogP 7.32, HBA 3, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NTYOEVCFFMCUOK-ZCAYIEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 570.53, ALogP 6.89, HBA 5, HBD 3, PSA 115.9, QED 0.31
Compound (SMILES): O=C(N1CCC[C@H]1CCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KYUIGEMGEGFVHQ-KXAIUKJUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 484.13, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: OPXLYXXPUMAKGR-SUMMSQPPSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2023 nM (pChEMBL 5.690000057220459)
Descriptors: MW 641.65, ALogP 8.06, HBA 3, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: CQCNJVFXKAWPPK-ZCAYIEKSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 4256 nM (pChEMBL 5.369999885559082)
Descriptors: MW 637.63, ALogP 7.62, HBA 5, HBD 3, PSA 115.9, QED 0.25
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1134.99
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QFCQGJLUYWNOAC-NSHDSACASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 2.86, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(NO)c1cccc(O)c1
InChIKey: IRGXGFPSYHAJER-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1 by HTRF assay
Measurement: IC50 = 18370 nM (pChEMBL 4.739999771118164)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIKey: BLIQFUCBRCDFAI-CYBMUJFWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 311.43, ALogP 1.78, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIKey: NVJUVGMOOGFJLZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.46, ALogP 2.17, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: DRUKCDBJSKTKTR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human MR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.49, ALogP 4.2, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CC(=O)Nn1c(S)nnc1Cc1csc(NC(=O)CCl)n1
InChIKey: IHAMJGIELRREMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.83, ALogP 0.88, HBA 8, HBD 3, PSA 101.8, QED 0.55
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2NC(C)=O)cs1
InChIKey: UERHZBRVJFZGJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.38, ALogP 0.66, HBA 8, HBD 3, PSA 101.8, QED 0.72
Compound (SMILES): CC(=O)Nn1c(S)nnc1Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: OIZWDVROSJCXER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.45, ALogP 1.96, HBA 8, HBD 3, PSA 101.8, QED 0.59
Compound (SMILES): CC(=O)Nn1c(S)nnc1Cc1csc(NCCC(=O)O)n1
InChIKey: SBQWVNFVARONDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.41, ALogP 0.59, HBA 9, HBD 4, PSA 122.03, QED 0.54
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCC(=O)O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: DMGFZUJASYYJLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 848.98, ALogP 4.26, HBA 18, HBD 6, PSA 261.13, QED 0.05
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O
InChIKey: WYDFLIFFODTBQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 705.66, ALogP 2.34, HBA 16, HBD 4, PSA 203.6, QED 0.08
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(C)=O)n2NC(C)=O)cs1
InChIKey: XIJUQWYHULMNJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 636.77, ALogP 1.9, HBA 16, HBD 4, PSA 203.6, QED 0.13
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O
InChIKey: WWNYYKFWFGFOAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 760.91, ALogP 4.49, HBA 16, HBD 4, PSA 203.6, QED 0.09
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O
InChIKey: OGVUFJDFXLGOBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 696.82, ALogP 1.76, HBA 18, HBD 6, PSA 244.06, QED 0.06
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC#N
InChIKey: XINSIGOHVDSHMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.86, ALogP 1.21, HBA 9, HBD 2, PSA 125.59, QED 0.54
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(C)=O)cs1
InChIKey: ANHREWRCDHYDAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.42, ALogP 0.99, HBA 9, HBD 2, PSA 125.59, QED 0.74
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC#N
InChIKey: COTHGGLFZPNMEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.49, ALogP 2.28, HBA 9, HBD 2, PSA 125.59, QED 0.57
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC#N
InChIKey: RDBUFKOOCORRHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.44, ALogP 0.92, HBA 10, HBD 3, PSA 145.82, QED 0.54
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O
InChIKey: ADSYPQPXPUTJCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.89, ALogP 0.86, HBA 10, HBD 2, PSA 128.1, QED 0.37
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O
InChIKey: PVCCOICYYRDEPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 384.44, ALogP 0.64, HBA 10, HBD 2, PSA 128.1, QED 0.53
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O
InChIKey: VHHGAKUAIUOQSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.51, ALogP 1.93, HBA 10, HBD 2, PSA 128.1, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O
InChIKey: FXBHGLNIIVGSSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.47, ALogP 0.57, HBA 11, HBD 3, PSA 148.33, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: DAFPGIVZPJVMTQ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to integrin alpha4beta1 by human whole blood assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 534.23, ALogP 6.94, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NN
InChIKey: DMGIJRJGSKIPRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.89, ALogP -0.33, HBA 10, HBD 4, PSA 156.92, QED 0.15
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(C)=O)cs1
InChIKey: FHBXTMDDIRIZEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.45, ALogP -0.54, HBA 10, HBD 4, PSA 156.92, QED 0.21
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NN
InChIKey: MMALMDVPDVEEIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 446.52, ALogP 0.75, HBA 10, HBD 4, PSA 156.92, QED 0.17
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NN
InChIKey: UGZKQEQKKSESBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.47, ALogP -0.62, HBA 11, HBD 5, PSA 177.15, QED 0.15
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O
InChIKey: GWUNVPRNYCHCSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.93, ALogP -0.15, HBA 10, HBD 4, PSA 160, QED 0.24
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O
InChIKey: LPGJKZZMPXMBSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 426.48, ALogP -0.37, HBA 10, HBD 4, PSA 160, QED 0.34
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O
InChIKey: MQDKHEUOUBFIJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 488.56, ALogP 0.93, HBA 10, HBD 4, PSA 160, QED 0.27
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O
InChIKey: DROYSTDUOMEFHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.51, ALogP -0.44, HBA 11, HBD 5, PSA 180.23, QED 0.23
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: XFKCRUQXXNLAAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(C)=O)cs1
InChIKey: KSPPPMUBZRREPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.56, ALogP 0.93, HBA 10, HBD 4, PSA 160, QED 0.27
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: FWWFACDHZONWBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.63, ALogP 2.22, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: NIOMALOJSIWPOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.58, ALogP 0.86, HBA 11, HBD 5, PSA 180.23, QED 0.18
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NNC(=O)CCl
InChIKey: JHRGHRGZTPOKRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.37, ALogP 0.07, HBA 10, HBD 4, PSA 160, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(C)=O)cs1
InChIKey: OPTXARRVRTXSQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.93, ALogP -0.15, HBA 10, HBD 4, PSA 160, QED 0.24
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NNC(=O)CCl
InChIKey: DKQHTNGDIMXSBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)CCl
InChIKey: QACRRBHRACNFKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.96, ALogP -0.22, HBA 11, HBD 5, PSA 180.23, QED 0.16
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: GGRHZNARBZKGTM-MZJWZYIUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.65, ALogP 2.84, HBA 11, HBD 4, PSA 163.49, QED 0.11
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: MFOAVBMJEANRPV-ZVBGSRNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 507, ALogP 1.84, HBA 10, HBD 3, PSA 143.26, QED 0.16
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(C)=O)cs1
InChIKey: UFFCDEYMJYOOBI-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.56, ALogP 1.62, HBA 10, HBD 3, PSA 143.26, QED 0.24
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: QFWXDBFSODFQPQ-DHRITJCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.63, ALogP 2.91, HBA 10, HBD 3, PSA 143.26, QED 0.16
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: KKERJEDNLKDSOA-LSHDLFTRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.58, ALogP 1.54, HBA 11, HBD 4, PSA 163.49, QED 0.16
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCc1nnc(S)n1N
InChIKey: PJBAYEFVYNEULI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 474.99, ALogP 0.48, HBA 13, HBD 4, PSA 158.53, QED 0.16
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(C)=O)cs1
InChIKey: AGUVHZCGKBSCSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 5246 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.54, ALogP 0.26, HBA 13, HBD 4, PSA 158.53, QED 0.23
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCc1nnc(S)n1N
InChIKey: UOIAQVBIYLQTJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6342 nM (pChEMBL 5.199999809265137)
Descriptors: MW 502.61, ALogP 1.55, HBA 13, HBD 4, PSA 158.53, QED 0.16
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCc1nnc(S)n1N
InChIKey: WBZRMLHCZOMCHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6412 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.57, ALogP 0.19, HBA 14, HBD 5, PSA 178.76, QED 0.16
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NBNFKQYGXDDSSQ-XHSDSOJGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.36, ALogP 2.91, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NBNFKQYGXDDSSQ-JYJNAYRXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.36, ALogP 2.91, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(O)C1C2CCC(C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-DXRWZVPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)C1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-DUKYKOGHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-LWLWGAMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)[C@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-SDHUESAHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)C1C2C=CC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NKJXKKSZXVNOTM-DUKYKOGHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.35, ALogP 2.54, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LBKPKCBPTLJIIR-GXQFYISESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.39, ALogP 3.15, HBA 4, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): O=C(O)[C@H]1C2CCC(O2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GXCDYGIOKHQYSO-WVTZPBJPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 463.34, ALogP 1.89, HBA 5, HBD 2, PSA 113.01, QED 0.69
Compound (SMILES): CC(C)[C@@H](C(=O)NC1CCCCC1C(=O)O)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GATBHULWBRMIHA-JCYILVPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.4, ALogP 3.4, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): O=C(O)[C@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-SDHUESAHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to human integrin alpha-4-beta-7 in Jurkat cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: NFPHFQIUODNJRD-LEWJYISDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BUDIJDXJWOVXRJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 553.73, ALogP 5.01, HBA 7, HBD 1, PSA 100.04, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
InChIKey: PUHDBKGWNNZTBP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.61, ALogP 4.08, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIKey: BIGQJQKSDHOEOM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 525.61, ALogP 1.44, HBA 9, HBD 2, PSA 156.11, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3c(Cl)cncc3Cl)CC2)cc1
InChIKey: FGPWEPZCTGVLNA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 526.44, ALogP 3.35, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIKey: IDHBZDJZPPEMGC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.43, ALogP 2.99, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: LRLJIVMILJUGBU-ZYADHFCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 3.44, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBEKHMJUJBBTHM-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 639.8, ALogP 2.63, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: ILJAICMRHMTKBM-ZQWQDMLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.9, ALogP 3.93, HBA 6, HBD 6, PSA 155.66, QED 0.09
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPLKRVKGYGQWKN-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.83, ALogP 3.11, HBA 6, HBD 6, PSA 169.65, QED 0.11
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: LRTMETRSFGLQOB-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of electrically evoked myenteric plexus longitudinal muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.96, HBA 6, HBD 6, PSA 122.72, QED 0.12
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N(CCC)c1cnc(N(CCC)C(=O)[C@H](Cc2c(C)cc(O)cc2C)NCC=C)c(=O)[nH]1
InChIKey: NWDZARLHJWJMPM-LQJZCPKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.87, ALogP 4.67, HBA 8, HBD 5, PSA 150.89, QED 0.12
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): OC1(c2ccccc2F)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RGFPDLNQIQLMPK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2cccc(F)c2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AXBTYZPRVDTMRF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WBNMPDBWSUFASE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LTTPWCPNNZPPLF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FIHWNAAGEWTLGW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): Cc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WOOXDHAITFKPDQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: IFEJQGWUIGIJPD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZDADQNJEUZQHKH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JHTQREMVHFRWEJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 3433 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.52, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CCCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BVRSNRCGJVPHBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 385.55, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): COc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MMHFMRZIXGSYBY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): COc1cccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KFPUCANOYSPKNM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 2988 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): COc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UWUHHENFQBTZCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7