lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)c(F)c1
InChIKey: GTJKIXUWJLVLLU-GIJQJNRQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 284.29, ALogP 3.59, HBA 4, HBD 2, PSA 57.75, QED 0.43
Compound (SMILES): O/N=C/c1c(Cl)cc(-c2ccc(O)c(F)c2)cc1Cl
InChIKey: SEWHMAAOEMKPKA-UBKPWBPPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.12, ALogP 4.31, HBA 3, HBD 2, PSA 52.82, QED 0.49
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: 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 = 33 nM (pChEMBL 7.480000019073486)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 1.01 nM (pChEMBL 9)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.03, ALogP 3.07, HBA 5, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: FRHZZRDKWWBNHL-UHFFFAOYSA-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 = 3434 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.47, ALogP 5.98, HBA 7, HBD 3, PSA 134.36, QED 0.22
Compound (SMILES): O=C(CC1CC2CCC1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
InChIKey: XHIDRVCCMYQHQX-HFHBMHTISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 501.07, ALogP 3.31, HBA 5, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1
InChIKey: HXCAQOXKJBHAOG-UHFFFAOYSA-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 609.64, ALogP 7.56, HBA 4, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1
InChIKey: DUFMNNBIMNNLGH-UHFFFAOYSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 605.62, ALogP 7.12, HBA 6, HBD 3, PSA 125.13, QED 0.21
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 990 nM (pChEMBL 6)
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: 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 = 500 nM (pChEMBL 6.300000190734863)
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: 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 = 67 nM (pChEMBL 7.170000076293945)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
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)NCCC(=O)O)ccc32)CC1
InChIKey: PJAIAQSSPFZHJA-WBFAGQMUSA-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 = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 574.64, ALogP 6.52, HBA 4, HBD 2, PSA 95.94, QED 0.37
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: 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 = 1467 nM (pChEMBL 5.829999923706055)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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: 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 = 11 nM (pChEMBL 7.960000038146973)
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: 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 = 3525 nM (pChEMBL 5.449999809265137)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: 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 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: 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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 637.63, ALogP 7.62, HBA 5, HBD 3, PSA 115.9, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O
InChIKey: HSDZWMOBUPRZEU-LXYWBZBZSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 548.72, ALogP 6.67, HBA 6, HBD 5, PSA 110.38, QED 0.2
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1134.99
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIKey: VGMKPNBVRYPNKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGlur2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.46, ALogP 3.61, HBA 2, HBD 3, PSA 73.99, QED 0.76
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nc(-c2cccs2)nc(O)c1O
InChIKey: KYUOTGDJVWOBJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.4, ALogP 4.02, HBA 6, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCc2ccccc21)c1nc(-c2cccs2)nc(O)c1O
InChIKey: KTMKXZDZXDYLAP-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 353.4, ALogP 3.03, HBA 6, HBD 3, PSA 95.34, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)c1nc(-c2cccs2)nc(O)c1O
InChIKey: KTMKXZDZXDYLAP-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.4, ALogP 3.03, HBA 6, HBD 3, PSA 95.34, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3cccs3)nc(O)c2O)cc1
InChIKey: BHSASERQYVVBSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.39, ALogP 2.85, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: FSFOUSUJEBSBEN-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.81, ALogP 3.2, HBA 6, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QFCQGJLUYWNOAC-NSHDSACASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A 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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of JMJD2E pre-incubated for 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.49, ALogP 4.2, HBA 2, HBD 2, PSA 61.96, 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: KCXVQPRWXYAYNA-HTAPYJJXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 581.62, ALogP 4.04, HBA 8, HBD 2, PSA 132.28, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: QQZSKYDYMQGTTF-UKILVPOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: XHGOLGYGBDIOFD-WIOPSUGQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: GMHBWGMFTPGDOI-UKILVPOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccncc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: NHFKTEZZOWFJBK-LADGPHEKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.69, ALogP 3.59, HBA 9, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: JBXZNIFMTVSEQN-LADGPHEKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.69, ALogP 3.59, HBA 9, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: SYBYCMXFKUMMNW-VBKZILBWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.47, ALogP 3.82, HBA 8, HBD 2, PSA 132.28, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: CTAIZAPBSQNUAF-WMZHIEFXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.55, ALogP 4.99, HBA 8, HBD 2, PSA 132.28, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNc1cccc(F)n1
InChIKey: AIBOMLIMFLTQOS-LADGPHEKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 577.62, ALogP 6.48, HBA 7, HBD 2, PSA 98.14, QED 0.19
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
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)C(C)(C)C)CC2)cc1
InChIKey: ZYKVSIDVBIFMGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccncc3)CC2)cc1
InChIKey: LYGIRBLDUCXHDY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(CC)CC)CC2)cc1
InChIKey: RCCBHNFHHCGOQM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CC3CCCCC3)CC2)cc1
InChIKey: DKLKUPISRVEUAG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 526.68, ALogP 2.36, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCN3CCOCC3)CC2)cc1
InChIKey: KAWCOVYOZMDLKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 543.66, ALogP 0.11, HBA 9, HBD 2, PSA 142.55, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)CN3CCOCC3)CC2)cc1
InChIKey: IYSKDTAJMOMROJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 557.69, ALogP 0.5, HBA 9, HBD 2, PSA 142.55, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CC3)CC2)cc1
InChIKey: HQGORWGMKQFFGB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 470.57, ALogP 0.94, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCC3)CC2)cc1
InChIKey: VGMJDHAFWAQDDY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 498.62, ALogP 1.72, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCCC3)CC2)cc1
InChIKey: KVLYVSHQXNTARE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 512.65, ALogP 2.11, HBA 7, HBD 2, PSA 130.08, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccccn3)CC2)cc1
InChIKey: WHUGMPJJQOVPAC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 443.53, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccncc3)CC2)cc1
InChIKey: VRQPNJFSKYEBCN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 443.53, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4o3)CC2)cc1
InChIKey: XWVXWDVYQZEQBA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 483.55, ALogP 2.8, HBA 8, HBD 2, PSA 121.97, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4n3C)CC2)cc1
InChIKey: GFRCZBUEHADXTC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.59, ALogP 2.54, HBA 8, HBD 2, PSA 113.76, QED 0.29
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2277 nM (pChEMBL 5.639999866485596)
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(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIKey: UHWQCCAGEXNQTH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 538.65, ALogP 1.19, HBA 9, HBD 2, PSA 147.9, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1
InChIKey: XAISFEMYYICOMZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 524.62, ALogP 0.88, HBA 9, HBD 2, PSA 147.9, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)cc1
InChIKey: PRHFUFABVIQNBK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.52, ALogP 3.21, HBA 8, HBD 2, PSA 130.08, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3nc(C)sc3C)CC2)cc1
InChIKey: LNLWALQGRPVSTA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 541.67, ALogP 1.91, HBA 9, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: MGIMQKIBRRRYRM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.57, ALogP 0.26, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCOCC3)CC2)cc1
InChIKey: DUPLEMOAJXTDKP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 515.61, ALogP 0.03, HBA 8, HBD 2, PSA 142.55, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: UFEAOVWYWYBIFX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.64, ALogP 1.18, HBA 7, HBD 2, PSA 133.32, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIKey: GGDBCZZATDMWMQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.61, ALogP 0.79, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCN(C(C)=O)CC3)CC2)cc1
InChIKey: WUVJCBZUUQXYIT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 556.66, ALogP -0.14, HBA 8, HBD 2, PSA 153.63, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@H]3COC)CC2)cc1
InChIKey: IASRCCATUJITDX-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 543.66, ALogP 0.81, HBA 8, HBD 2, PSA 142.55, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@@H]3CO)CC2)cc1
InChIKey: LOOGWNWWNBNMRC-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 529.64, ALogP 0.15, HBA 8, HBD 3, PSA 153.55, QED 0.23
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3c(Cl)cncc3Cl)CC2)cc1
InChIKey: FGPWEPZCTGVLNA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
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: 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 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: 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 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: 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 = 0.27 nM (pChEMBL 9.569999694824219)
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: 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 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: 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 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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
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: 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 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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1994 nM (pChEMBL 5.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1702 nM (pChEMBL 5.769999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 2612 nM (pChEMBL 5.579999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1151 nM (pChEMBL 5.940000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 4054 nM (pChEMBL 5.389999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 11355 nM (pChEMBL 4.949999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 19695 nM (pChEMBL 4.710000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 3668 nM (pChEMBL 5.440000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 10298 nM (pChEMBL 4.989999771118164)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBAAXEAPAIMFLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 61045 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.48, ALogP 4.63, HBA 3, HBD 1, PSA 47.26, QED 0.73
Compound (SMILES): OCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RTQDVBYPQLEWTK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 2769 nM (pChEMBL 5.559999942779541)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YXQDIPCOBGBUHS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 13905 nM (pChEMBL 4.860000133514404)
Descriptors: MW 372.51, ALogP 4.22, HBA 3, HBD 2, PSA 49.49, QED 0.71
Compound (SMILES): OC1(C2CC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DWUKNKDABPWVAE-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 = 18365 nM (pChEMBL 4.739999771118164)
Descriptors: MW 307.44, ALogP 4.01, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BOIJUJOJZXIYHU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 309.45, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: REUKRNAMFNVGPA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 4563 nM (pChEMBL 5.340000152587891)
Descriptors: MW 323.48, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CSHMHUZYEYOBPL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.48, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MJJFIAIFQWXWHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 9221 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.53, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): OC1(C2CCCCC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RJWCOGYISGJIPN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.52, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): OC1(Cc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DJXDWBRLMRAPJG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.5, ALogP 4.85, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(CCCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBCGIDHKEKGBGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 385.55, ALogP 5.63, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccco2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RANYWKODIKNHDB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 9644 nM (pChEMBL 5.019999980926514)
Descriptors: MW 333.43, ALogP 4.35, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): OC1(c2cccs2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBJDYBPTWNSHBS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 3412 nM (pChEMBL 5.46999979019165)
Descriptors: MW 349.5, ALogP 4.82, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccsc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GGAITJRZAAULQE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 2574 nM (pChEMBL 5.590000152587891)
Descriptors: MW 363.53, ALogP 5.13, HBA 3, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): OC1(c2ccccn2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RQPLUPANAPAMMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 13180 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77