lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as decrease in 10 uM 5-chloroindole-induced increase in intracellular calcium release
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as effect on serotonin-induced response
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as effect on serotonin-induced response
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIKey: RZKMGDNFMYZIER-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 295.39, ALogP 2.23, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-GOOGKZTPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: JDFBBZLNLYXHDC-CAUKCHDASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of H2 receptor
Measurement: Ki = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 269.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor
Measurement: Ki = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: GACBJAOXQGFNDL-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.39, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells
Measurement: Ki = 1163 nM (pChEMBL 5.929999828338623)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: CYGJYGBJMGYQGR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VSGDYFXFEPKTGU-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 559.59, ALogP 5.99, HBA 6, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): O=C(O)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YNBPQTVRDVQOFT-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.45, ALogP 6.24, HBA 4, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIKey: QACJISVYBHWBSM-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.53, ALogP 5.75, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QGUIDVPVMJAYTK-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIKey: WQWMRDGYOCXAEA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIKey: APHGZZPEOCCYNO-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of TEL fused BMX (unknown origin) transformed in mouse BaF3 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(Cc2nn[nH]n2)cc1
InChIKey: FQIHMSNTPCUEJK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.46, ALogP 4.08, HBA 6, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(Cc4nn[nH]n4)cc3)c2c1
InChIKey: OXHKCSROASTWEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.5, ALogP 3.99, HBA 5, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(-c4nn[nH]n4)cc3)c2c1
InChIKey: NYFIBTRUTSLHFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.47, ALogP 4.07, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCc4nn[nH]n4)cc3)c2c1
InChIKey: YSFBRPKSLZZJHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.53, ALogP 4.19, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1
InChIKey: QLWJDADNAVASIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.5, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SBSCNZXSTNYRFW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 536.68, ALogP 5.51, HBA 6, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)c2c1
InChIKey: YZAQXCXJBZNAJC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 570.14, ALogP 5.77, HBA 5, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccccc4Cl)cc3)c2c1
InChIKey: BQLWDKQVDJDCRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 570.14, ALogP 5.77, HBA 5, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIKey: JCRACIQTBPKNNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 576.74, ALogP 5.57, HBA 6, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CS(=O)(=O)NC(=O)C4(c5c(Cl)cccc5Cl)CC4)cc3)c2c1
InChIKey: XZXWOTHXDSTNOF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 615.6, ALogP 6.87, HBA 5, HBD 1, PSA 83.55, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(N)=O)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: LAYMRPNOHFPLQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.66, ALogP 4.82, HBA 5, HBD 3, PSA 118.36, QED 0.32
Compound (SMILES): CNC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JIEGLGMKBRORCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 535.69, ALogP 5.08, HBA 5, HBD 3, PSA 104.37, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N4CCCC4)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: NJOGEUTXBVFHJY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 575.76, ALogP 5.96, HBA 5, HBD 2, PSA 95.58, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(Cl)cc34)cc2)cc1
InChIKey: RGHPRBVJEZAKFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.55, ALogP 6.12, HBA 5, HBD 2, PSA 95.58, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(F)cc(F)cc34)cc2)cc1
InChIKey: FXQPEZRIFBHRPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.64, ALogP 5.09, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(C(F)(F)F)cc34)cc2)cc1
InChIKey: MLWXAWHTWHMUAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 624.11, ALogP 6.48, HBA 5, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)ccc(C)c34)cc2)cc1
InChIKey: WFKRGDPJQBYBAD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c2c1
InChIKey: ANRAKMNOGBONEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.62, ALogP 5.95, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(-c2c(C(=O)N(C)C)sc3c(C)cc(C)cc23)cc1
InChIKey: RFLCCBORSMQZKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.66, ALogP 5.8, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)Cc4ccccn4)cc3)c2c1
InChIKey: LSNPUSKSGBZRJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.63, ALogP 5.18, HBA 4, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): COc1ccccc1C1(C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIKey: SOKXXCRNJNIPPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.7, ALogP 6.29, HBA 4, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)Cc4c(Cl)cccc4Cl)cc3)c2c1
InChIKey: XDELQGDTMHXIBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.53, ALogP 7.1, HBA 3, HBD 1, PSA 49.41, QED 0.27
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNc4ncccn4)cc3)c2c1
InChIKey: JITDPABHFPFTJJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor in presence of 10% HSA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.58, ALogP 5.33, HBA 5, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(O)cccc3c2)cc1
InChIKey: AMXOIJDKDUVATI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of [3H]E1 binding to human placental 17beta-HSD1 after 20 mins
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 313.38, ALogP 3.58, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3c(O)cccc3c2)c1
InChIKey: KSRUBKOVBDZAMB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of [3H]E1 binding to human placental 17beta-HSD1 after 20 mins
Measurement: IC50 = 8516 nM (pChEMBL 5.070000171661377)
Descriptors: MW 277.32, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): NCc1cc(C(N)=O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: VLCQJPKCYCQUAO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.55, ALogP 3.6, HBA 5, HBD 3, PSA 113.92, QED 0.41
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@]3(C)C[C@H]12
InChIKey: UUCCDEBLQHHCHQ-XYTFPVCRSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.35, ALogP 2.89, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@H]12
InChIKey: OVIILQQKQPCQTF-GGAZOKNXSA-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 = 25480 nM (pChEMBL 4.590000152587891)
Descriptors: MW 248.32, ALogP 2.21, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: XOXBNFKSIDCMFB-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 691.98, ALogP 4.22, HBA 7, HBD 3, PSA 154.88, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)NC[C@H](NC(=O)c1c(Cl)cc3c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C3)C(=O)O)cn2S(C)(=O)=O
InChIKey: GWKUQIDUBUTSSN-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1ccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c2c1
InChIKey: AIMBUGRSRLAWJW-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1cccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c12
InChIKey: JQZDFLNJNAPFDP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1
InChIKey: NFHXWCPPKPQNOC-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 564.86, ALogP 4.44, HBA 6, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1
InChIKey: CVXOYGQYPVWPFZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1
InChIKey: QIHAPYRUKBWYGW-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 > 950 nM (pChEMBL 6.021999835968018)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4n2)C3)C(=O)O)nn1
InChIKey: UYUMTQVAGHXLJZ-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 570.44, ALogP 3.44, HBA 8, HBD 2, PSA 134.72, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)[nH]1
InChIKey: YGQRAJLJNWTQJX-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 605.46, ALogP 3.49, HBA 7, HBD 3, PSA 162.67, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1
InChIKey: PXWKZXMPCCTSLZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 605.45, ALogP 4.36, HBA 7, HBD 2, PSA 147.13, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C2CCCCC2)cc1
InChIKey: RGEIPFNQDIMRPC-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.53, ALogP 5.61, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C2CCCCC2)cc1
InChIKey: GDZNQMSLCBZUND-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.51, ALogP 5.17, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cc2cnn(-c3ccc(OC(F)(F)F)cc3)c2C2CCCCC2)cc1
InChIKey: YBFAIXASTVWMKJ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.53, ALogP 5.61, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cc2cnn(-c3ccc(OC(F)(F)F)cc3)c2C2CCCCC2)cc1
InChIKey: ATAZDKCXHQDNAJ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.51, ALogP 5.17, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIKey: HDEDHPBSKOEMPW-AQYVVDRMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.62, ALogP 6.58, HBA 7, HBD 2, PSA 110.61, QED 0.26
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YUOWWVPIFXECSZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 593.48, ALogP 6.27, HBA 6, HBD 2, PSA 102.68, QED 0.21
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: JXOWRNXJRPAHHY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 589.46, ALogP 5.83, HBA 8, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: PPBZXPCGKJZRTM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GZYITZKAMSNQMT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 574.35, ALogP 6.24, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IQBYLOOYQGIZCS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 574.35, ALogP 6.24, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HRIJGNOIUPZUGR-XMMPIXPASA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 594.37, ALogP 5.65, HBA 6, HBD 3, PSA 113.68, QED 0.23
Compound (SMILES): O=C(NCc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NCKNXZMACSRNIH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.38, ALogP 5.91, HBA 7, HBD 2, PSA 110.61, QED 0.23
Compound (SMILES): CC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: UCXDATDHRBYGIQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 603.48, ALogP 6.39, HBA 8, HBD 2, PSA 119.84, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HRKSLEZCZMHWHK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 579.45, ALogP 5.88, HBA 6, HBD 2, PSA 102.68, QED 0.24
Compound (SMILES): COc1cc(CNCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: BBNKADDZFBAJIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 113.02 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.55, ALogP 4.83, HBA 6, HBD 2, PSA 64.64, QED 0.47
Compound (SMILES): COc1cc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: XJKGIESPCSDUQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 78.55 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.58, ALogP 5.22, HBA 6, HBD 2, PSA 64.64, QED 0.42
Compound (SMILES): COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: HFAHZYPCTXESLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 20.52 nM (pChEMBL 7.690000057220459)
Descriptors: MW 461.61, ALogP 5.61, HBA 6, HBD 2, PSA 64.64, QED 0.36
Compound (SMILES): COc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: RGFAIITZKKYFDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 18.43 nM (pChEMBL 7.730000019073486)
Descriptors: MW 475.63, ALogP 6, HBA 6, HBD 2, PSA 64.64, QED 0.31
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: PCCYWPGFORINEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.66, ALogP 6.39, HBA 6, HBD 2, PSA 64.64, QED 0.27
Compound (SMILES): COc1cc(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: NBVKFAXCFTTWGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 18.66 nM (pChEMBL 7.730000019073486)
Descriptors: MW 503.69, ALogP 6.78, HBA 6, HBD 2, PSA 64.64, QED 0.24
Compound (SMILES): COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: WVJVDZJPKDCAPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 22.41 nM (pChEMBL 7.650000095367432)
Descriptors: MW 477.65, ALogP 5.9, HBA 6, HBD 2, PSA 64.64, QED 0.3
Compound (SMILES): COc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ZSNZMSCAMORENU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 17.29 nM (pChEMBL 7.760000228881836)
Descriptors: MW 491.68, ALogP 6.29, HBA 6, HBD 2, PSA 64.64, QED 0.26
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: VJIYCNBLXVAUIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 505.7, ALogP 6.68, HBA 6, HBD 2, PSA 64.64, QED 0.22
Compound (SMILES): COc1cc(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: YXAJZECCZDOYIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 20.19 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.73, ALogP 7.07, HBA 6, HBD 2, PSA 64.64, QED 0.2
Compound (SMILES): COc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: VLMYISPXOPHGBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 30.92 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.62, ALogP 5.89, HBA 5, HBD 2, PSA 55.41, QED 0.34
Compound (SMILES): COc1ccc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: DECRHYMHDWBJQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 24.03 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.65, ALogP 6.28, HBA 5, HBD 2, PSA 55.41, QED 0.29
Compound (SMILES): COc1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: GPCBLOVWOCSGGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 11.35 nM (pChEMBL 7.949999809265137)
Descriptors: MW 475.68, ALogP 6.67, HBA 5, HBD 2, PSA 55.41, QED 0.25
Compound (SMILES): COc1ccc(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: LNAFGKFDIACGSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.7, ALogP 7.06, HBA 5, HBD 2, PSA 55.41, QED 0.22
Compound (SMILES): C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: ODUUUGYLEOEHRQ-CCVNUDIWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.49, ALogP 5.85, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: ICMQWDRNYHZLHQ-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.52, ALogP 6.24, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): Cc1cc(/C(=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CCCCC2)ccc1OCC(=O)O
InChIKey: RYEAHDYVEBVUFB-MHTZHOPKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.61, ALogP 7.41, HBA 6, HBD 1, PSA 81.01, QED 0.22
Compound (SMILES): C/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: PBHDPGOAVGEBLP-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.43, ALogP 4.36, HBA 6, HBD 1, PSA 94.15, QED 0.45
Compound (SMILES): C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: KOKMBZJOVKNCIL-PCLIKHOPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.45, ALogP 4.67, HBA 6, HBD 1, PSA 94.15, QED 0.43
Compound (SMILES): Clc1ccc(Nc2ccc3ccccc3n2)cc1
InChIKey: ZHXBNPPHMUJAKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67486 nM (pChEMBL 4.171000003814697)
Descriptors: MW 254.72, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C[C@@H]1C[C@H]2Cc3ncc(-c4ccc5c(n4)C[C@@H]4C[C@@H](C)C[C@]56NCCC[C@H]46)cc3[C@]3(C1)NCCC[C@H]23
InChIKey: CBERWKKQXZDPGS-AKGGLISVSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 482.72, ALogP 5.74, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as response to capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(F)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: MIGRCVKCYRSMJT-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake
Measurement: EC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 646.71, ALogP 4.88, HBA 9, HBD 2, PSA 120.75, QED 0.31
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: VHFIDAQJUZEWTP-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 663.16, ALogP 5.4, HBA 9, HBD 2, PSA 120.75, QED 0.28
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: MBMZADWRZSRUBN-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as response to capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 707.61, ALogP 5.51, HBA 9, HBD 2, PSA 120.75, QED 0.27
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)cc(Br)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: HIDNRZRSVUEPIG-JPOOWHRWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 740.49, ALogP 6.56, HBA 7, HBD 1, PSA 91.29, QED 0.25
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: SNPANJIXYQFRNW-XSOHGINVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 627.73, ALogP 4.62, HBA 9, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(F)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: SLEPRHYXCLNRGY-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 645.72, ALogP 4.76, HBA 9, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: PGBHVCLKQUKOIS-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as response to capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 706.63, ALogP 5.38, HBA 9, HBD 2, PSA 126.54, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccccc1
InChIKey: LCHKHDDJQCHYKT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 289.29, ALogP 2.1, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HEMFWPJCESMEDL-QBPLJRLLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 842.07, ALogP 5.37, HBA 8, HBD 5, PSA 183.24, QED 0.07
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: MFTIFCUQYSAMLU-FMLRHLGWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 796.03, ALogP 4.13, HBA 9, HBD 5, PSA 183.24, QED 0.16
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: FORMHTPKYXAYSB-SPHURBIESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 858.1, ALogP 5.15, HBA 9, HBD 5, PSA 183.24, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: NUOROLSRIMMSEX-WUPFMNCUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 692.88, ALogP 4.03, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: BXMWIRLJJNVREQ-PFDUYEAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 650.8, ALogP 3, HBA 7, HBD 4, PSA 154.14, QED 0.29
Compound (SMILES): COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1
InChIKey: NXLITCKBWIAXEQ-QPMRDEQLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 722.91, ALogP 4.03, HBA 8, HBD 4, PSA 163.37, QED 0.23
Compound (SMILES): COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: FUEBVLZNNDKTAY-IPDPXPSLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 688.89, ALogP 3.4, HBA 8, HBD 4, PSA 163.37, QED 0.23
Compound (SMILES): COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: PVPCBXKRPVESEX-LMDNDRLDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 690.86, ALogP 2.6, HBA 9, HBD 4, PSA 172.6, QED 0.23
Compound (SMILES): COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: KSBWLAGPKYTNIN-WUPFMNCUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 689.92, ALogP 4.23, HBA 8, HBD 3, PSA 143.5, QED 0.27
Compound (SMILES): c1ccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)n2)cc1
InChIKey: OTYQXOHDRTWMJY-MUJYYYPQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 7644 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.37, ALogP 3.41, HBA 3, HBD 1, PSA 34.15, QED 0.94