lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Oc1ccc(-c2coc3cc(O)cc(O)c3c2=S)cc1
InChIKey: RPDMOSIZAIBSRV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 55883 nM (pChEMBL 4.25)
Descriptors: MW 286.31, ALogP 3.95, HBA 5, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): CNc1cccc(NC(=O)C[C@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NFNSLUVCTGTZGY-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 502.66, ALogP 5.46, HBA 5, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIKey: GUDDSFDGSKXACG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.58, ALogP 7, HBA 6, HBD 1, PSA 90.13, QED 0.25
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1cccc(O)c1
InChIKey: AMHZSUNTLRXYDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccccc1
InChIKey: LUBZIRZXRMLBKH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 254.25, ALogP 1.8, HBA 5, HBD 2, PSA 75.35, QED 0.69
Compound (SMILES): Cc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: HWVMDDZTSAEFOA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: DVFKNTWLTRDSFR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO cell line
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.6, ALogP 5.17, HBA 5, HBD 2, PSA 102.31, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)cnc2c1
InChIKey: QAYMSXNVKFSOST-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 8506 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: ZEZHVLKHFYAVTB-OCCSQVGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: JZMKNXICJRCGJX-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: SAGZIBJAQGBRQA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.49, ALogP 4.11, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCO[C@@H]2O3)cc1
InChIKey: QIYIAVWWIGXXBQ-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): c1nc(CCCCCN2CCCCC2)c[nH]1
InChIKey: LOULPFANPPCWQM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 221.35, ALogP 2.61, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): c1nc(CCCCCN2CCCCCC2)c[nH]1
InChIKey: ZNBGWUKXSAVPOB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 235.37, ALogP 3, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C1=C(c2cccnc2)Cc2ccccc21
InChIKey: NNEAKBWZBQOQDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 193.25, ALogP 3.18, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)CCc2ccccc21
InChIKey: AXLDMZNUHQOZFK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C=C(c1cccnc1)C2
InChIKey: KPJYOCDWGFDTFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 223.28, ALogP 3.19, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCC(c1cccnc1)=C2
InChIKey: WUTGTMFGCHNUET-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): Cc1cc(O)ccc1-n1cnc2cc(O)cc(O)c2c1=O
InChIKey: RUOKOUOWCMEZBT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(Cl)c1
InChIKey: HTOWRTLEFOVCHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIKey: DZEADOQXGYJGID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against hERG by patch-clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.48, ALogP 3.57, HBA 7, HBD 1, PSA 98.58, QED 0.45
Compound (SMILES): c1nc(CCCCCNC2CCCCC2)c[nH]1
InChIKey: XFSHNAXXKOSENG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 235.38, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1nc(CCCCCNC2CCCCCC2)c[nH]1
InChIKey: XUIQQBLOOOYXMH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 249.4, ALogP 3.43, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against hERG by patch-clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-NSHDSACASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Clc1ccc(CNCCCCCc2c[nH]cn2)cc1
InChIKey: BJZMQYYHQDWJRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 277.8, ALogP 3.57, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): CN(C)CCCCCc1c[nH]cn1
InChIKey: MVHBNHUOEFGIBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 181.28, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): CC(C)CNCCCCCc1c[nH]cn1
InChIKey: VOXJNIGKOFAGBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 209.34, ALogP 2.37, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): COC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIKey: HXSAWRBPCYILHG-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against hERG by patch-clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.41, ALogP 3.14, HBA 7, HBD 2, PSA 93.9, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: LQEFORQTPQKHOT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.49, ALogP 5.31, HBA 6, HBD 2, PSA 98.78, QED 0.41
Compound (SMILES): c1nc(CCCCCN2CCCC2)c[nH]1
InChIKey: WPDUKOOPOVGUGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 207.32, ALogP 2.22, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: VIZPQPBPYLOQMH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(O)CCO
InChIKey: GSKSTUBDYCGHNA-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity on human recombinant TRPV1-mediated enhancement of intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.54, ALogP 5.34, HBA 3, HBD 2, PSA 60.77, QED 0.17
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: ROYLPDZGPLFQSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 4.89, HBA 6, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): CCNCCCCc1c[nH]cn1
InChIKey: KIDYDIXDUYDRBZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 167.26, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCCNCCCCc1c[nH]cn1
InChIKey: HYPICKIQGZNVCT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: FYFOJUSNDFLZLR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.61, ALogP 5.17, HBA 5, HBD 2, PSA 119.38, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: VQPPCWQBNXUGJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NOCCO
InChIKey: ANMKTCMIIFBOGG-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity on human recombinant TRPV1-mediated enhancement of intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.54, ALogP 5.17, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIKey: YHNPYJODGMGFSJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.95, ALogP 5.29, HBA 6, HBD 3, PSA 99.08, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: VYTQMUCONGRNBX-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.47, ALogP 4.14, HBA 5, HBD 1, PSA 66.93, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NOCCO
InChIKey: NPPFEZUZEVDUDA-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity on human recombinant TRPV1-mediated enhancement of intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 341.54, ALogP 5.06, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1F
InChIKey: DLPVDFZWWHWMEZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.23, ALogP 1.64, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CCOCCNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: JWOBDIHWYPNGGO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 561.73, ALogP 5.92, HBA 6, HBD 2, PSA 103.34, QED 0.33
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1Cl
InChIKey: OVDOJZCEUBVOSV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Cc1cc(-n2cnc3cc(O)cc(O)c3c2=O)ccc1O
InChIKey: PEHWCJWHWHLLMB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CNCCN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: KSSPEYAJLNXWHK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO cell line
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 560.74, ALogP 5.12, HBA 6, HBD 2, PSA 97.35, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cn1
InChIKey: WCOPDEMQCNTGAW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 271.23, ALogP 0.9, HBA 7, HBD 3, PSA 108.47, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IIMYRTZDWODUAY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.5, ALogP 2.89, HBA 7, HBD 3, PSA 123.99, QED 0.58
Compound (SMILES): CCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: XPIOXZHGLYQLNZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.3, ALogP 2.06, HBA 6, HBD 3, PSA 95.58, QED 0.67
Compound (SMILES): CC1=C(c2cccnc2)CCc2ccccc21
InChIKey: WBEMJRFRGOAAJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 6045 nM (pChEMBL 5.21999979019165)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCC1=C(c2cccnc2)CCc2ccccc21
InChIKey: ZKPVULIWDZEZIT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.33, ALogP 4.35, HBA 1, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CC1Cc2ccccc2C=C1c1cccnc1
InChIKey: ARDWAGDGUKXSPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 221.3, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1CC(c2cccnc2)=Cc2ccccc21
InChIKey: HIOBIABFPPEMPT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 3551 nM (pChEMBL 5.449999809265137)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): C=Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: VHNLCUIJIAOHJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 4624 nM (pChEMBL 5.329999923706055)
Descriptors: MW 280.28, ALogP 2.44, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): COC(=O)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: MEMWSKYQWFYZFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 9406 nM (pChEMBL 5.03000020980835)
Descriptors: MW 312.28, ALogP 1.58, HBA 7, HBD 2, PSA 101.65, QED 0.7
Compound (SMILES): O=c1c2c(CO)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: ZPKUQXYUNFFPKO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 4457 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.27, ALogP 1.29, HBA 6, HBD 3, PSA 95.58, QED 0.66
Compound (SMILES): C=C(C)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: HXWYZGZFDYRCBN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.31, ALogP 2.83, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NHIZLAOLZXNORC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 5.51, HBA 5, HBD 2, PSA 94.11, QED 0.52
Compound (SMILES): CCCCNCCCCc1c[nH]cn1
InChIKey: WXQZQMBHXNYUDM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC(C)CNCCCCc1c[nH]cn1
InChIKey: WZFHAECSSWEURN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 195.31, ALogP 1.98, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): O=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1
InChIKey: YAYUCBMGQHHMGJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.31, ALogP 2.17, HBA 6, HBD 4, PSA 98.48, QED 0.52
Compound (SMILES): O=c1[nH]c2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: CHNGSGJYDXNOLK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 286.24, ALogP 0.8, HBA 6, HBD 4, PSA 115.55, QED 0.53
Compound (SMILES): Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)cc1
InChIKey: UMIQKPGMIZNJPF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 286.31, ALogP 2.87, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Oc1cc(O)c2c(=S)n(-c3ccc(O)c(F)c3)cnc2c1
InChIKey: PXSTXQBNCZBQMC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.3, ALogP 3.01, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cc(-n2cnc3cc(O)cc(O)c3c2=S)ccc1O
InChIKey: IOADNIDJRFXIHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.34, ALogP 3.18, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12
InChIKey: GHMWCNIIKUZAOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 284.34, ALogP 3.47, HBA 5, HBD 2, PSA 58.28, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-KBAYOESNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIKey: DUKNAMNPLJHTBE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 502.61, ALogP 8.08, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): Cc1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIKey: HJMQWRCMSAEVJK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 530.67, ALogP 8.69, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: WNSMZMHDKIJOKD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 571.5, ALogP 9.38, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(O)CCO
InChIKey: QINGXEUKNRODNT-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity on human recombinant TRPV1-mediated enhancement of intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.54, ALogP 5.23, HBA 3, HBD 2, PSA 60.77, QED 0.16
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1)n2C1CCCCC1
InChIKey: SOPBXOVESODUSC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.59, ALogP 8.35, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(O)CCO
InChIKey: JNFUVFPPCCCIDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity on human recombinant TRPV1-mediated enhancement of intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.5, ALogP 4.68, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)nc1
InChIKey: XKFWSLXLSOZPJJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 9763 nM (pChEMBL 5.010000228881836)
Descriptors: MW 271.23, ALogP 0.9, HBA 7, HBD 3, PSA 108.47, QED 0.61
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(F)c1
InChIKey: SKWIAJGGJLIDEZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 288.23, ALogP 1.64, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
InChIKey: VCBNPTWPJQLHQN-ZRVFLOPNSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 464.47, ALogP 1.16, HBA 10, HBD 0, PSA 130.26, QED 0.26
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccc(F)c3)c3cccc(F)c3)cc1)n2C1CCCCC1
InChIKey: RNWUCRWMKUMFMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.59, ALogP 8.35, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=c1c2c(O)cc(O)c(I)c2ncn1-c1ccc(O)cc1
InChIKey: CTRQGFMTOJOIDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 8317 nM (pChEMBL 5.079999923706055)
Descriptors: MW 396.14, ALogP 2.11, HBA 6, HBD 3, PSA 95.58, QED 0.55
Compound (SMILES): N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIKey: VCOUEHUEFUDZIS-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.4, ALogP 3.67, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CNc1cccc(NC(=O)C[C@@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NFNSLUVCTGTZGY-DEOSSOPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 502.66, ALogP 5.46, HBA 5, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C
InChIKey: LXTKNVLLWOLCOV-JSGCOSHPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetyl-(beta-methyl)thiocholine as substrate by Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 262.31, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCCNCCCCCc1c[nH]cn1
InChIKey: UKCSSOGUCSSDDR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC(C)NCCCCCc1c[nH]cn1
InChIKey: ZXIIHOHNYIUMNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): CCCCNCCCCCc1c[nH]cn1
InChIKey: MEOKXROUBIRKJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 209.34, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.61
Compound (SMILES): CCc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12
InChIKey: IXRAACONZDEXAL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.37, ALogP 3.73, HBA 5, HBD 2, PSA 58.28, QED 0.71
Compound (SMILES): CN(C)CCCCc1c[nH]cn1
InChIKey: ZJDRDLAAEMFCJV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 167.26, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): c1nc(CCCCN2CCCC2)c[nH]1
InChIKey: MFUXHAFVFJVNEU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 193.29, ALogP 1.83, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
InChIKey: BRXZUOJFGVQTAB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.55, ALogP 5.1, HBA 6, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): c1nc(CCCCN2CCCCC2)c[nH]1
InChIKey: QPMSLQGYNLIUOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 207.32, ALogP 2.22, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): c1nc(CCCCN2CCCCCC2)c[nH]1
InChIKey: FJWJHKWEIJMGPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.35, ALogP 2.61, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: DVIPRUPOWUEFKW-ZCYQVOJMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.09, ALogP 5.87, HBA 7, HBD 2, PSA 96.7, QED 0.28
Compound (SMILES): CC(C)C1=C(Sc2ccc(F)cc2)c2ccccc2C(=O)C1=O
InChIKey: NYBRKCCEVRSDNF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.39, ALogP 4.75, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): Nc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: OGCUEJPUMKMXND-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.26, ALogP 1.38, HBA 6, HBD 3, PSA 101.37, QED 0.58
Compound (SMILES): Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: WELNOLGZOJEAHM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 268.27, ALogP 2.11, HBA 5, HBD 2, PSA 75.35, QED 0.71
Compound (SMILES): Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)nc1
InChIKey: ARDGKRAEEBANRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 27569 nM (pChEMBL 4.559999942779541)
Descriptors: MW 287.3, ALogP 2.27, HBA 7, HBD 3, PSA 91.4, QED 0.59
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: UFUIWSCEKYYNSU-AHWVRZQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 599.15, ALogP 6.65, HBA 7, HBD 2, PSA 96.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1F)n2C1CCCCC1
InChIKey: CECGPGIRCUPABU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.6, ALogP 8.21, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: VHVWQYNOEGPBOE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 13660 nM (pChEMBL 4.869999885559082)
Descriptors: MW 308.4, ALogP 4.61, HBA 3, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CC(C)C1=C(Sc2ccc(Br)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: LQPANVKWJKDPIF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 469.44, ALogP 6.99, HBA 3, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC(C)C1=C(Sc2ccc(Br)cc2)c2ccccc2C(=O)C1=O
InChIKey: BUICHKDLXVBEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 387.3, ALogP 5.37, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC(C)C1=C(Sc2ccc(F)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: AEYWOOIGXQPBHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.54, ALogP 6.36, HBA 3, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(C)C1=C(c2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: DFBADKDMIJKZMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.48, ALogP 5.52, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 expressed in HEK293 cells assessed as stimulation of intracellular calcium mobilization measured at every 1 secs for 60 secs by Calcium-3 dye based FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: ICWNTBUEKRQPME-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 543.04, ALogP 5.39, HBA 6, HBD 3, PSA 107.7, QED 0.31
Compound (SMILES): CCc1ccc(CC(O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)cc1
InChIKey: HGNFVFHSIKQWQB-XJDOXCRVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 429.58, ALogP 4.32, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1ccccc1
InChIKey: WMEUGWYECRHASZ-OYKVQYDMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 361.48, ALogP 3.4, HBA 3, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: AJGPMMOCRYQLNY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.09, ALogP 2.45, HBA 3, HBD 3, PSA 98.07, QED 0.32
Compound (SMILES): CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ABGCTQYLJZGMBM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.11, ALogP 2.84, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIKey: DQLDMXGXNPDHDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 395.5, ALogP 3.69, HBA 3, HBD 2, PSA 77.84, QED 0.64