lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: NNJUFGDODAVKHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 531.67, ALogP 5.32, HBA 4, HBD 2, PSA 72.88, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc(CN(CC(=O)C(C)(C)O)C(=O)NC2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: MPMZXEYTUKXJGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 9990 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 5.19, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: OAZNURNAYMOAOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.69, ALogP 5.05, HBA 5, HBD 2, PSA 96.67, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)C)cc2)cc1
InChIKey: DIHIAMDVYXDAJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 513.73, ALogP 6.89, HBA 3, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: AKAAKXSPGNFTCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.71, ALogP 6.76, HBA 3, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: QMGLPDARLXBBQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.7, ALogP 6.88, HBA 2, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: XJSXNOLZEPZOEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.75, ALogP 6.96, HBA 4, HBD 1, PSA 61.88, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)(C)COC(C)=O)cc2)cc1
InChIKey: KWGDXCJEWFIBAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 585.79, ALogP 6.83, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)(C)COC(C)=O)cc1
InChIKey: AMKLSCYIZASEGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 585.79, ALogP 6.83, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: LJDQOLDIMSEHON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 580.77, ALogP 6.69, HBA 5, HBD 1, PSA 85.67, QED 0.26
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: SOXXEFVJLDGRKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 555.76, ALogP 6.82, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: RRWCFKTVVCKJCF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 645.82, ALogP 6.89, HBA 6, HBD 1, PSA 88.18, QED 0.19
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O
InChIKey: BDBHQNKKHVJBTE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: STDVLBNQKXFBHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 657.85, ALogP 6.76, HBA 7, HBD 1, PSA 97.41, QED 0.18
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: QWVFLOZCIRVGKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 627.83, ALogP 6.75, HBA 6, HBD 1, PSA 88.18, QED 0.2
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccc(F)cc4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: XCAISSNIXFHMLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 531.72, ALogP 6.39, HBA 3, HBD 2, PSA 55.81, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)(C)CO)cc2)cc1
InChIKey: VGTFCUTUMKYSJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 543.75, ALogP 6.26, HBA 4, HBD 2, PSA 65.04, QED 0.3
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)(C)CO)cc1
InChIKey: PYGAQULUJJCELW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 543.75, ALogP 6.26, HBA 4, HBD 2, PSA 65.04, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: RZVYRHSWGGMFAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 538.74, ALogP 6.12, HBA 4, HBD 2, PSA 79.6, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: UHPLCWNTEGJVQC-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells under HEPES condition by CM5 chip SPR analysis
Measurement: Kd = 17600 nM (pChEMBL 4.75)
Descriptors: MW 502.52, ALogP -0.21, HBA 8, HBD 6, PSA 174.65, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
Compound (SMILES): COCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HODPFCFYQOZXPB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
Compound (SMILES): COCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): CCOCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HYIYVZGBQLFOJY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.66, ALogP 5.24, HBA 7, HBD 0, PSA 57.86, QED 0.36
Compound (SMILES): CCC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: RYICDTOOZAJHGG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 507.68, ALogP 5.23, HBA 7, HBD 0, PSA 65.7, QED 0.36
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(N)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: CDYNZSOUMBLDST-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.64, ALogP 3.74, HBA 7, HBD 1, PSA 91.72, QED 0.46
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: GYZBVQHEGLLOMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 561.74, ALogP 5.75, HBA 4, HBD 3, PSA 76.04, QED 0.26
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: CAIOOXOPQUHZGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 573.78, ALogP 5.62, HBA 5, HBD 3, PSA 85.27, QED 0.25
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)N(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: JJPNRJDIOHTAQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 522.69, ALogP 4.34, HBA 7, HBD 0, PSA 68.94, QED 0.4
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2OC)cc1
InChIKey: GESRIVPGFRPYOZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 573.78, ALogP 5.62, HBA 5, HBD 3, PSA 85.27, QED 0.25
Compound (SMILES): COC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: TZUSGDVGGLSLIF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 3084 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.65, ALogP 4.42, HBA 8, HBD 0, PSA 74.93, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCOC(C)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: LSLIXRZGWKCGHE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: YVFIDBHSTMIDIS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 497.71, ALogP 5.57, HBA 7, HBD 0, PSA 48.63, QED 0.37
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: RIRNVSLVZIWHGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 568.76, ALogP 5.48, HBA 5, HBD 3, PSA 99.83, QED 0.27
Compound (SMILES): COC(=O)CCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: JFJLRJIRAMFOPA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 3084 nM (pChEMBL 5.510000228881836)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: RYRWIHMMTQHAQP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 511.73, ALogP 5.61, HBA 7, HBD 0, PSA 48.63, QED 0.33
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCN(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: FHYHHLGBGCSPJW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 508.71, ALogP 4.81, HBA 7, HBD 0, PSA 51.87, QED 0.37
Compound (SMILES): CNC(=O)CCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: WNURKTFGOHANPD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522.69, ALogP 4.39, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCO)c4ccccc43)CC2)C(C)C)c1
InChIKey: HMGPFWIOSDLAJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481.64, ALogP 4.24, HBA 7, HBD 1, PSA 68.86, QED 0.47
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C[S+](C)[O-])c4ccccc43)CC2)C(C)C)c1
InChIKey: NJNIGQAAZMBCME-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 513.7, ALogP 4.59, HBA 7, HBD 0, PSA 71.69, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CS(C)(=O)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: OMKMEVVZWURZKJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 529.7, ALogP 4.25, HBA 8, HBD 0, PSA 82.77, QED 0.39
Compound (SMILES): CNCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LLYKNZRBKQHMCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 4209 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.68, ALogP 4.47, HBA 7, HBD 1, PSA 60.66, QED 0.43
Compound (SMILES): CCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: MTTZPKNMSDFTCL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.69, ALogP 4.39, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): CCCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: UMNWAEGGFCQDQV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 536.72, ALogP 4.78, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: BHXTYLLOXRKFJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 536.72, ALogP 4.78, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1
InChIKey: JFBYKJVFAILWGC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 538.69, ALogP 3.36, HBA 8, HBD 2, PSA 97.96, QED 0.37
Compound (SMILES): COCCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: PLAUREMHVUKPSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 552.72, ALogP 4.01, HBA 8, HBD 1, PSA 86.96, QED 0.32
Compound (SMILES): C=CCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: QNDUBQQKEYXAEX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 534.7, ALogP 4.55, HBA 7, HBD 1, PSA 77.73, QED 0.35
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCc4ccccc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: ISDZBFORXHKYAN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 584.76, ALogP 5.57, HBA 7, HBD 1, PSA 77.73, QED 0.24
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCC4CC4)c4ccccc43)CC2)C(C)C)c1
InChIKey: BPTZNIFBGCSEMZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 548.73, ALogP 4.78, HBA 7, HBD 1, PSA 77.73, QED 0.35
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC4CC4)c4ccccc43)CC2)C(C)C)c1
InChIKey: HIUQBKUHVJBHKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.7, ALogP 4.53, HBA 7, HBD 1, PSA 77.73, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC4CCC4)c4ccccc43)CC2)C(C)C)c1
InChIKey: IZLXVYJVHKKNIP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 548.73, ALogP 4.92, HBA 7, HBD 1, PSA 77.73, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)C(C)C)c1
InChIKey: RFAIVSNIWWKITN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.61, ALogP 4.23, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)C1=O
InChIKey: KLWASKREVYRVHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 522.69, ALogP 3.68, HBA 6, HBD 1, PSA 74.35, QED 0.51
Compound (SMILES): O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SOWRVDSZMRPKRG-XESHOGEWSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: AVESFRBKERIICX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.26, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: XHALVRQBZGZHFE-BBOMDTFKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.35, ALogP 1.85, HBA 8, HBD 4, PSA 133.52, QED 0.34
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4cc(Br)cc(Br)c4oc3=O)c2C#N)cc1
InChIKey: SWGZJGXCZFJFMW-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 in presence of magnesium cofactor
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 640.31, ALogP 6.08, HBA 9, HBD 1, PSA 143, QED 0.14
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
InChIKey: NGFVSPNFZJSTPT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 368.74, ALogP 2.74, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XJWSHMLACZWDDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.89, ALogP 4.62, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
InChIKey: QHYWQIVTVQAKQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1
InChIKey: WTYAIIYIQSJVCT-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.31, ALogP 1.31, HBA 4, HBD 4, PSA 111.29, QED 0.53
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1
InChIKey: IBQNOJACVLFVBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: AGGRVUVLUGVNPX-OVCLIPMQSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinylated peptide substrate incubated for 15 mins followed by addition of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 272.26, ALogP 1.57, HBA 5, HBD 4, PSA 102.15, QED 0.39
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(O)c(O)c1
InChIKey: STAPAXUCCYVLOK-GIJQJNRQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.3, ALogP 2.34, HBA 4, HBD 4, PSA 97.71, QED 0.34
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 4622.96 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SOUQJSULOJWRAI-VMPITWQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.74, ALogP 4.47, HBA 3, HBD 2, PSA 53.35, QED 0.73
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIKey: AXEGYQIJLMUXKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O
InChIKey: TZCYYNKGRVCBOH-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 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 281.27, ALogP 1.48, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=N\NC(=O)c1ccc(O)cc1O
InChIKey: SOYFAEPQECZPIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 36430 nM (pChEMBL 4.440000057220459)
Descriptors: MW 297.27, ALogP 1.18, HBA 5, HBD 4, PSA 111.02, QED 0.62
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: GLZWSRKHUQLIEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.46, ALogP 2.7, HBA 7, HBD 2, PSA 106.22, QED 0.52
Compound (SMILES): CCc1cc(=O)c2cc(O)ccc2o1
InChIKey: OHRPGTWRYGJEOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCc1cc(=O)c2cc(O)ccc2o1
InChIKey: FFTPFWQJOJCEGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1cc(=O)c2cc(O)ccc2o1
InChIKey: WTFJKXCPGPSBGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1cc(=O)c2cc(O)ccc2o1
InChIKey: LIJIHEYNFRUWEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CCCCCc1cc(=O)c2cc(O)ccc2o1
InChIKey: PXRUPLWEDFSNNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CCCc1cc(=O)c2ccc(O)cc2o1
InChIKey: KILWUYVTGXMRNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1cc(=O)c2ccc(O)cc2o1
InChIKey: LADNFLGBRREJSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1cc(=O)c2ccc(O)cc2o1
InChIKey: NKRSGSWIAQOUDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(=O)c2ccc(O)cc2o1
InChIKey: OSSKUNVMYAVZDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCCCc1cc(=O)c2ccc(O)cc2o1
InChIKey: FTZZUMJIGQCONH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc3c(cc2o1)OCO3
InChIKey: NCDQRBCIFMHDJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.82, HBA 4, HBD 0, PSA 48.67, QED 0.72
Compound (SMILES): CC(C)Cc1cc(=O)c2cc3c(cc2o1)OCO3
InChIKey: OINXYIUQDPNNSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.72, HBA 4, HBD 0, PSA 48.67, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3
InChIKey: ISYZEFNJKQNQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ZQWUTROGYWCKJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.25, ALogP 2.5, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCc1oc2ccccc2c(=O)c1O
InChIKey: WSRQPWVZPAULML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1O
InChIKey: LOMWKJXWDWWKNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1oc2ccccc2c(=O)c1O
InChIKey: KPSBZQIKIRVVTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1oc2ccccc2c(=O)c1O
InChIKey: OGUCWRGVKQHIHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CC(C)(C)c1oc2ccccc2c(=O)c1O
InChIKey: RMDZJHRFMZJMQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCCCc1oc2ccccc2c(=O)c1O
InChIKey: QBUBFCMBETVQHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(O)cc3c2=O)cc1
InChIKey: GCWOYVFHJDNKIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
InChIKey: GYLUFQJZYAJQDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(-c2ccc([N+](=O)[O-])c(O)c2)coc2cc(O)c(O)cc12
InChIKey: GPRLGQDTCWBGKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.24, ALogP 2.49, HBA 7, HBD 3, PSA 134.04, QED 0.38
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)c(O)cc12
InChIKey: NHPSEEFMOLEZQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(C2COc3cc(O)c(O)cc3C2=O)cc1
InChIKey: PZSNGTWDLWGBMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.28, ALogP 2.47, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1c2cc(O)c(O)cc2OCC1c1ccc(O)cc1
InChIKey: ZAIJTQZQMCNJHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): Cc1cccc(C2COc3cc(O)c(O)cc3C2=O)c1
InChIKey: BLCHGDNHQAWIPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): COc1ccc(C2COc3cc(O)c(O)cc3C2)cc1
InChIKey: HEMAEFVLALEJDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.83, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): Oc1cc2c(cc1O)OCC(c1ccc3c(c1)OCO3)C2
InChIKey: DJLSRLIZCRXUKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 68.15, QED 0.79
Compound (SMILES): Cc1cccc(C2COc3cc(O)c(O)cc3C2)c1
InChIKey: FIBYBKYAFBKXSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.3, ALogP 3.12, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): Cc1ccc(-c2coc3c(O)c(O)ccc3c2=O)cc1
InChIKey: OANWEBOHKLZIJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(-c2ccccc2)coc2c(O)c(O)ccc12
InChIKey: HNPAPWSBQJTTPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(O)c(O)ccc12
InChIKey: OXYPFUPOFGTDMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12
InChIKey: KGASEMKSFXQPPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): Cc1cccc(-c2coc3c(O)c(O)ccc3c2=O)c1
InChIKey: LMOHOVNLHFEKAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=c1c(-c2cccc(C(F)(F)F)c2)coc2c(O)c(O)ccc12
InChIKey: VKTSPNMYQKLXBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.24, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3O)C2)cc1
InChIKey: DMKTUGNUTHQWNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.83, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3O)C2)cc1OC
InChIKey: WGXHTRSZNNBRAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 2.83, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): Cc1ccc(C2COc3c(ccc(O)c3O)C2)cc1
InChIKey: HTBKUQNSWOMLNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.12, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): O=C(O)Cc1ccccc1O
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SOSLMHZOJATCCP-AEIZVZFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.38, ALogP 0.78, HBA 10, HBD 6, PSA 170.05, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: SXOZSDJHGMAEGZ-IGKKHSBFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of GST-fused RSK2 (unknown origin) after 10 to 45 mins by immunoblotting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): O=C1CCCC(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RGMHIFQLKSXUQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.44, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=C1CCCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: QPDOXFZMEXGLGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.48, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HTUTXORRNIHWIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 435.49, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.5
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: RERVVDVRYYKMKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.53, ALogP 4.38, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QNXBNMZKKDROGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.49, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.39