lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)c(C)c1)OC2(C)C
InChIKey: QBOFQDFMEXQIRC-INMHGKMJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.39, ALogP 4.52, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): COc1cc2c(cc1Br)C(C)CNCC2
InChIKey: HQQAIJWQKAFMGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC(C)ON([C@H](CCN)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODABXNMRQKCARG-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human matrix metalloprotease-14
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 407.49, ALogP 1.91, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-OWCLPIDISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)C1CCCc3ccccc31)C2
InChIKey: FRZRQGVRAANXRI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 435.64, ALogP 5.86, HBA 4, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCNCC2C
InChIKey: AMIACDDVTGCQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2=O
InChIKey: UVUYDEPVVFJIAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from A2A adenosine receptor (unknown origin) expressed in HEK cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@@H]1C2
InChIKey: DIPQTUAUGROOHV-UHOFOFEASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1I)C(C)CNCC2
InChIKey: IIXFGYNBVWNWNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.17, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)C(C)CNCC2
InChIKey: VZPBGKYNLKOIBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 259.27, ALogP 2.96, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNC(=O)CS)cc1
InChIKey: DZDWFEQPDJSYRZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 295.41, ALogP 0.92, HBA 4, HBD 3, PSA 61.44, QED 0.52
Compound (SMILES): O=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIKey: ZOONFWOWCXQYQQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 309.44, ALogP 2.41, HBA 3, HBD 4, PSA 70.23, QED 0.42
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: KRAYIMNKVKRAKX-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cc(O)c(Br)cc21
InChIKey: UWFSZQMKPCCKFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.14, ALogP 2.4, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1Br)C(C)CNCC2
InChIKey: LQGCCOADXMPGTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.2, ALogP 3.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)Oc1cc2c(cc1Br)C(C)CNCC2
InChIKey: OKANWZMGTYYNOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.22, ALogP 3.49, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by fluorometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNC(=O)CS)cc1
InChIKey: NGLUZLJLVYSKLA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 337.49, ALogP 2.09, HBA 4, HBD 3, PSA 61.44, QED 0.45
Compound (SMILES): CC1CNCCc2c(Cl)cc(Cl)cc21
InChIKey: LVDZEHWRCDOGFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(F)c(Cl)cc21
InChIKey: AELPHXGUKIVCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1cc2c(cc1Br)[C@@H](C)CNCC2
InChIKey: HQQAIJWQKAFMGF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1Br)[C@H](C)CNCC2
InChIKey: HQQAIJWQKAFMGF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)CCNCC2
InChIKey: ZJIUEDYXZUIMNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 181.67, ALogP 2.03, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2c(Cl)cccc21
InChIKey: HMGASYPJYKHVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cc(Cl)ccc21
InChIKey: PDZGZUADJGRISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cccc(Cl)c21
InChIKey: MSXFEKRSKBQMGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(F)cc21
InChIKey: TXVNTTRQUFIPMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Br)cc21
InChIKey: KRBZRTWDEJCQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 240.14, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 229.24, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(C)CNCC2
InChIKey: VCCXGIDBLWAVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1CNCCc2ccccc21
InChIKey: ZRPYKXHZFPGPRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 161.25, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: LMOVLKDQQHGBIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.42, ALogP 2.47, HBA 4, HBD 4, PSA 96.58, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2ccccc2F)cc1
InChIKey: RZZMXYDKPZINQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.46, ALogP 1.92, HBA 4, HBD 4, PSA 96.58, QED 0.27
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: OTRJGARPBIJRKG-JIPXPUAJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.48, ALogP 5.73, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2ccccc2)cc1)C(=O)O
InChIKey: MFQIQMISMHBYLM-BBXQBHCASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.44, ALogP 4.1, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HHMHYJUQPUDTRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 454.53, ALogP 0.75, HBA 7, HBD 5, PSA 168.15, QED 0.12
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIKey: BKSRLDUBSLBPQQ-OFNKIYASSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.48, ALogP 5.32, HBA 4, HBD 1, PSA 56.67, QED 0.5
Compound (SMILES): NN(NC(=S)NCCc1ccc(S(N)(=O)=O)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: UVBRNWRRLAZDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 455.43, ALogP 1.33, HBA 5, HBD 4, PSA 113.48, QED 0.13
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: NJTITWJIQQDCQO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as reduction in [14C]oleamide conversion to oleic acid by Lineweaver-Burk plot analysis
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 336.44, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.37
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VADGDBPFZAUONM-CVRLYYSRSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against Caspase-7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.36, ALogP 1.76, HBA 5, HBD 3, PSA 121.8, QED 0.61
Compound (SMILES): CN(C)CC/N=C(/S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HZOQBKGMAFMVBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 330.48, ALogP 0.31, HBA 4, HBD 3, PSA 87.79, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: XPIWMJMYFHUGRW-AIADIJKESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.39, ALogP 3.81, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CN1CCN(N/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZIQSYGOGRWZMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.47, ALogP -0.3, HBA 6, HBD 4, PSA 103.06, QED 0.26
Compound (SMILES): NCCCN1CCN(CCCN/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OSLUBXRYWCDYPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.62, ALogP -0.11, HBA 7, HBD 5, PSA 129.08, QED 0.12
Compound (SMILES): CCCCC[C@H](O)C/C=C/[C@@H]1C[C@@H](O)[C@H]2C/C(=C/CCCC(=O)O)C[C@H]21
InChIKey: NXPHXOSLGZKIRE-FMRUQUKBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: GXQAETSBOHYOSV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as reduction in [14C]oleamide conversion to oleic acid by Lineweaver-Burk plot analysis
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 322.41, ALogP 4.99, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/NCCN2CCOCC2)cc1
InChIKey: CKRMCTMVMJCVBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 359.48, ALogP -0.13, HBA 6, HBD 4, PSA 109.05, QED 0.19
Compound (SMILES): Nc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-SIKLNZKXSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 15 mM glucose
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): Nc1cccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-RBBKRZOGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: LQEOPHGPHCWOAC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.61, ALogP 5.74, HBA 6, HBD 2, PSA 64.01, QED 0.36
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIKey: WPMLSGGBESQETR-LJAQVGFWSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory concentration against pepsin
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 579.72, ALogP 5.08, HBA 6, HBD 3, PSA 139.03, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VPQCNGWOFGWYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.37, ALogP 2.75, HBA 4, HBD 4, PSA 96.58, QED 0.12
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QYZVZGPAIPNEDN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: RSQSXYQWUKFWHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446.62, ALogP 6.09, HBA 2, HBD 2, PSA 61.96, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NATXSWCETFONRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.48, ALogP 1.03, HBA 7, HBD 5, PSA 168.15, QED 0.14
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIKey: KUTRNQZRJBENDY-ZQYJZOSASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte N-terminal His6-tagged 15-lipoxygenase by UV-vis spectrometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.59, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: UXBUYQULNOSYKV-PMERELPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 578.73, ALogP 5.8, HBA 5, HBD 2, PSA 113.01, QED 0.25
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: MKKVICQMAQSORB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 349.43, ALogP 4.9, HBA 5, HBD 0, PSA 68.88, QED 0.38
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccccc23)cc1
InChIKey: IWUZBEMTCWTZBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.55, ALogP 4.81, HBA 2, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2ccccc2F)cc1
InChIKey: KQBPCTUKTLMUPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.41, ALogP 2.2, HBA 4, HBD 4, PSA 96.58, QED 0.3
Compound (SMILES): CN(C)CC/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SGYDCWZOMUMRHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.43, ALogP 0.59, HBA 4, HBD 3, PSA 87.79, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCNCC2)cc1
InChIKey: ACGLVUUHVAFLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.55, ALogP -0.84, HBA 6, HBD 5, PSA 111.85, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccc2)o1
InChIKey: KQOAVQQLKUEDNB-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: XVAJXVDVOFTPGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.46, ALogP 5.29, HBA 5, HBD 0, PSA 68.88, QED 0.34
Compound (SMILES): CN1CCN(N/N=C(\S)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: QKVUHVQNWTZFSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.52, ALogP -0.58, HBA 6, HBD 4, PSA 103.06, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: QPPGBQZMRXYHGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 476.64, ALogP 6.1, HBA 3, HBD 2, PSA 71.19, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)o1
InChIKey: SUSLQAWJWPTQHX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NAGWGZLQLARBPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 486.64, ALogP 6.83, HBA 3, HBD 2, PSA 75.1, QED 0.21
Compound (SMILES): NCC(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1.[Cl-].[Na+]
InChIKey: YNPWMQYFONUOQN-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.41, ALogP -1.17, HBA 5, HBD 4, PSA 127.31, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: YCHUPXVBZHHWIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 5.41, HBA 3, HBD 2, PSA 75.1, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): CC(O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: DMJYWUDBYVJYJG-TZHYSIJRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.47, ALogP 5.18, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1
InChIKey: UDITUAWGQZPNSI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(N(C)C)cc3)ccc2o1
InChIKey: ZQCABOOXQFMEIL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 376.5, ALogP 4.76, HBA 4, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1F
InChIKey: LSJFPFPCUYVELQ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.45, ALogP 5.14, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: TZIDXYRBHBHFBV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1a expressed in CHO cells
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.66, ALogP 3.59, HBA 9, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C1c2ccccc2CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: QTBRJSBDQGWTQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ZGDALBOHMZZJLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.5, ALogP 4.78, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: WEWQIJGSOWZYLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.42, ALogP 2.64, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(F)c3)ccc2o1
InChIKey: OKOPCYYMBGBJLQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1cccc2c1CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: AEUPQCCDJKDASR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: XIEPNNMDKPLLAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 321.46, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: RSDAEFPWFADGBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: WLZJELZXDHZVLY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1a expressed in CHO cells
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 435.58, ALogP 2.42, HBA 9, HBD 1, PSA 93.81, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: JLOHHEBPRUDIKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CC3Cc4ccccc4C3)CC2)cc1
InChIKey: YMEBJHPCSQTYQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.47, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: FVMIAKGRUAFNMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 319.49, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: NCMDQOIHFGGPGZ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.54, ALogP 2.6, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): c1cnc(-c2cccnc2)nc1
InChIKey: DYEAIDZAOQKZJM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: UHUACPOSAQLXOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1
InChIKey: BPMOOEDLDRJAKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.52, ALogP 5.14, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1cccc2c1CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: PGALYKJJGGBYSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1Cl
InChIKey: PWRBPHUOIIYBHI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 381.9, ALogP 5.65, HBA 3, HBD 0, PSA 33.45, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(=O)C4CC4)c3)ccc2o1
InChIKey: BQTMIBGMCRVQPU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(CO)cc3)ccc2o1
InChIKey: ZXYGRUFRRCHPAK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): CN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: NZIYXDPUJYAIRB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.75, ALogP 6.17, HBA 3, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): C[n+]1c[nH]cc1-c1cccnc1
InChIKey: BWYNAQVMYILNCY-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 160.2, ALogP 0.9, HBA 1, HBD 1, PSA 32.56, QED 0.62
Compound (SMILES): CCn1cnc(-c2cccnc2)c1
InChIKey: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 173.22, ALogP 1.97, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc(-c3cccnc3)c2)cc1
InChIKey: CWPOROUIZKNJHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7