lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: XPMFBRQXMYFOPC-JGEMWAQNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.53, ALogP 3.18, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)(N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VQXXXMXDXGETFY-DWXRJYCRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.55, ALogP 3.3, HBA 6, HBD 2, PSA 95, QED 0.41
Compound (SMILES): CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: Compound is screened in AP1 cells expressing human NHE-2 for sodium hydrogen exchange activity
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 283.35, ALogP 0.63, HBA 3, HBD 2, PSA 115.61, QED 0.62
Compound (SMILES): CC(C)CC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: SREKTZDGSCHVQR-IBWPONPFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.56, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: SBXPRGGYMRGODQ-IRLDBZIGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.51, ALogP 2.71, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-CLYVBNDRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)(CC(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LZYMCZBJTXXZLJ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.47, ALogP 2.45, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): CN(CC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2)c1ccccc1
InChIKey: FQCPNKOAAITTSG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against Caspase-6
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 399.47, ALogP 2.11, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-YYEGTTEGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: IQROZTCDGGUBKB-YJCCYYOKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.51, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): N=C(N)c1cc2c(I)cccc2s1
InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.14, ALogP 2.79, HBA 2, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIKey: KRWGZAGTABTYNO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against Caspase-6
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SLQMNVJNDYLJSF-VIFPVBQESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.36, ALogP 0.62, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-GKEZHNTDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-PMHJYTGQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: JPTDPTOWOMFBRY-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against caspase-4
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.16, ALogP 0.75, HBA 4, HBD 0, PSA 80.52, QED 0.39
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JECHDKUWRBFZLB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.2, ALogP 2.84, HBA 3, HBD 4, PSA 99.2, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIKey: QKCWUYHXHMXOLG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against Caspase-6
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.31, ALogP 0.61, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-DXLHXWNHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Effective concentration which increases intracellular c-AMP production in human Prostanoid IP receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DCPYFXNPRQTWHH-CTNGQTDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.47, ALogP 2.31, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N4CCCC4)C3=O)cc2)c2ccccc2n1
InChIKey: FDOUDYUDNHWREP-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.44, HBA 6, HBD 2, PSA 95, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: CQTUBBGJACSDPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: YQZMYCFYXGYDEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): C[C@@H]([C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O)N(O)C=O
InChIKey: VJDIWGRVXNTKIX-HNAYVOBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: HSIMYBORWJJPOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: YBAUCGTYXKRKDX-VRDFFRDUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: XOFHGQOZQJBUFN-MNYXPOPXSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: IWJGMNXHWPYORN-XPLDUGHQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)N4CCOCC4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YYHIIRGQRSUJIF-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 533.59, ALogP 2.39, HBA 7, HBD 3, PSA 133.33, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: VOKDMWUXBXSQQZ-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.59, ALogP 3.51, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: RGHQIKPHUVHVFH-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 520.59, ALogP 3.88, HBA 7, HBD 3, PSA 130.09, QED 0.21
Compound (SMILES): Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: GVYUEZFLXAHJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(O)c2C1
InChIKey: BNMXVEWINKAJLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was evaluated for binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampal membranes using [3H]8-OH-DPAT as radioligand in the presence of 1 mM of MnCl2
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 261.41, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KPYPLDPMBWPEBO-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCCCC(=O)O
InChIKey: CWUOLAUUOCLFCW-ZVBMZXMJSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for human Prostanoid IP receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIKey: RVZYLDOSYAWBKP-CNMKTADYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for human Prostanoid IP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.95, ALogP 3.97, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OWZWNKSSYNZLEH-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 524.58, ALogP 3.78, HBA 6, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Compound was tested for the displacement of [3H]-SCH- 23390 from dopamine receptor D1
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: BCHIMBJKORTZTR-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDROKKYSSQPXQO-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 696.83, ALogP 2.01, HBA 8, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.86, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CN(C)CCOC(=O)COc1ccc(Cl)cc1
InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.72, ALogP 1.82, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human Protein kinase C epsilon
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): C[C@@]1(OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: USEYXZSHZLLAJS-KPURRNSFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.55, ALogP 2.54, HBA 10, HBD 7, PSA 202.72, QED 0.16
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: PUKKYURTEBJMKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCCCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: CXTXIOKJMBPYTQ-UWMRZMSRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.57, ALogP 5.55, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: RYXXRKZWJMNUEJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 545.31, ALogP 5.11, HBA 5, HBD 1, PSA 54.04, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: WOWYFQWPMWYJNL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc(O)sc3c2)CC1
InChIKey: WLRGRIASWLNOKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 369.49, ALogP 3.38, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 507.43, ALogP 4.05, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ccc23)cc1
InChIKey: ZEHDEZWEFBOGNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand on 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 266.34, ALogP 3.34, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIKey: DGHMFEZDVIXRST-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 353.49, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: YJPWVCIGSHWNON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: BNMRZXAWYGJIEE-HNAYVOBHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.52, ALogP 2.77, HBA 8, HBD 7, PSA 193.49, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: ZOGSVRRXRLSQNC-HNAYVOBHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 535.51, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.89, ALogP 4, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccoc1)OS(=O)(=O)O
InChIKey: RDPFYUHFTUBDDI-MKWDMZHOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.63, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1NC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: STEGBXHZVWLLAP-IAGOWNOFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.48, ALogP 0.94, HBA 9, HBD 8, PSA 205.52, QED 0.21
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.46, ALogP 4.39, HBA 5, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: YURVPEXVKWCAQY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.49, ALogP 3.98, HBA 5, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): CN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: SSCLTWOBCGOAKP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.45, ALogP 3.43, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.74, ALogP 4.09, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: NEFSIVFHFSCMQH-MKWDMZHOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.62, ALogP 6, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: CKJPETQDQGIHJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK cells
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.48, ALogP 2.81, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1
InChIKey: OYHLRJGDELITAF-INIZCTEOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.8, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Oc1nc2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: VSWGAMIGTKHGDL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.52, ALogP 5.17, HBA 5, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: HQRJJQDPSVJHQO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.54, ALogP 3.36, HBA 6, HBD 0, PSA 37.71, QED 0.64
Compound (SMILES): COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HZJSPYQACNBFBE-PKELSGCASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP4 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.64, ALogP 2.59, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WPAUYUKWTZISQN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.5, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: RTHIBOYVHBRSHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.52, ALogP 2.97, HBA 6, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3nc(O)sc3c2)CC1
InChIKey: SQRYTINGRXASNH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 397.54, ALogP 4.16, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc(O)sc3c2)CC1
InChIKey: WTWQUACMZXIMOE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.52, ALogP 3.77, HBA 6, HBD 1, PSA 48.83, QED 0.7
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: XWAONOGAGZNUSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in quinea pig brain membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.59, ALogP 6.61, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HPGFXJSSALETIS-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP4 receptor
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.61, ALogP 2.55, HBA 7, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity of compound towards Beta-2 adrenergic receptor was determined
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-YCSFVSLASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-VGUVCEGPSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)CC[C@H]2O)CCC1
InChIKey: RHDMZEUUDSELOB-MVFPXBJFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): Oc1cccc(OCCNCc2ccccc2)c1
InChIKey: VBTFJGYCISLKEQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 240.21, ALogP 2.26, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GQZMDBQRGRRPMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: QKVWMYQCBWNCQH-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against Caspase-7
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.43, ALogP 2.05, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JNGNQZWCWJWYDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.46, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.47, ALogP 5.63, HBA 2, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: RWSCEBVMFKGIHF-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP4 receptor
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 470.68, ALogP 3.27, HBA 7, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: BXUOGPXKNVFXFX-AUMRBCJYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP4 receptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 482.66, ALogP 2.98, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: PPWSIZYGKXCUNH-IDKOAPAUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
InChIKey: IQLISKYOLFJFEL-PKNBQFBNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
InChIKey: WRWCAQNPEXYGJK-PKNBQFBNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 6.19, HBA 2, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-OXQOHEQNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: QRBLWZIADYBYNA-RTBURBONSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 549.54, ALogP 1.72, HBA 9, HBD 8, PSA 205.52, QED 0.2
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: LGTFCCLATINIEE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 565.34, ALogP 6.25, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against Caspase-7
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.55, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.46, ALogP 2.08, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): CN1C(=O)C(=O)c2ccccc21
InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP 0.85, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: LCZHEVMEFIWLIR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: IUIOIGDUPSHYOT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.57, ALogP 3.75, HBA 6, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: CPTSTFKVXWZGEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ZVSMANBKDHUTOV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.48, ALogP 2.42, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): COc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: RJQKKTLAFODUMP-MDZDMXLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.54, ALogP 6.2, HBA 3, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 252.28, ALogP 2.22, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: IOYHUMXQADXBLL-MDZDMXLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 6.5, HBA 2, HBD 1, PSA 50.44, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: CWCPUIFVSMQHCH-ZHACJKMWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibitory concentration for lipogenesis induced by retinoic acid receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.59, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
InChIKey: NPATVCXCHCPFCB-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity for the Human Dopamine receptor D4 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.38, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GCUCIFQCGJIRNT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase with DL-glyceraldehyde as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 255.23, ALogP 1.52, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: MYFUZBBFJMXIGZ-WJGTVDCRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.28
Compound (SMILES): CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: KSPWVOZYNMKFCC-FYHHZQEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP4 receptor
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 468.64, ALogP 2.94, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-NGQXOGPYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse EP2- receptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27