lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 11600.1 nM (pChEMBL 4.940000057220459)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): CCCC/C=C\CCCCCCCC(=O)O
InChIKey: YWWVWXASSLXJHU-WAYWQWQTSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 226.36, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O
InChIKey: XSXIVVZCUAHUJO-HZJYTTRNSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.51, ALogP 6.66, HBA 1, HBD 1, PSA 37.3, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: OFFQPVDOVYHTBX-HZJYTTRNSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 372.55, ALogP 7.06, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1
InChIKey: ULPVIBVOKQAXJB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FPTase by Ras farnesyl-protein-transferase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.3, ALogP 2.4, HBA 6, HBD 4, PSA 116.45, QED 0.67
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/OC)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: ONZDNBGTAVEQQN-FJXLOMMUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.52, ALogP 2.25, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/N(c2ccccc2)c2ccc3ccccc3c2)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: PBODNUVAXAPXJH-YTOGWHTISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.77, ALogP 6.59, HBA 6, HBD 3, PSA 98.07, QED 0.27
Compound (SMILES): C[C@@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: UAXWQASUOFZAIW-RXMQYKEDSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 316.26, ALogP 1.34, HBA 7, HBD 5, PSA 135.29, QED 0.46
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: YUVCACNTQJHROF-ZCFIWIBFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.29, ALogP 1.99, HBA 7, HBD 4, PSA 124.29, QED 0.57
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O
InChIKey: VNAWZSWHDQAJAB-RXMQYKEDSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.29, ALogP 1.7, HBA 8, HBD 5, PSA 144.52, QED 0.44
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Inhibition of recombinant human glycine receptor alpha1beta expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
InChIKey: AHANXAKGNAKFSK-PDBXOOCHSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor subunit alpha-2/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P23416
Assay: Inhibition of recombinant human glycine receptor alpha2beta expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Inhibition of recombinant human glycine receptor alpha3beta expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccc1
InChIKey: BSJGRAZXJZXELO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 232.24, ALogP 0.64, HBA 2, HBD 2, PSA 73.8, QED 0.75
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to human mGluR5
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
InChIKey: VVFRJCXNTHXSOG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: ORBJBHORENRNCH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: SGRUPDAVNVZWDX-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 38831 nM (pChEMBL 4.409999847412109)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: GXUJILPZVBWOIY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.31, ALogP 2.87, HBA 4, HBD 1, PSA 78.77, QED 0.75
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl
InChIKey: RTXNVJXREKUAHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.38, ALogP 4.88, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HFOWUCXCCMJFIB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.41, ALogP 5.22, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PSPXVYVVQAMREV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)cc2)C1
InChIKey: FLZMPXADQFZKGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Clc1ccccc1C1CNCc2cc(OCCCN3CCCCC3)ncc21
InChIKey: KIFGUYTXOHEXTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2cccc(Cl)c2)C1
InChIKey: GQEPEMYIRJCODM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(F)c2)C1
InChIKey: PJDNBOOJSSZQPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.96, ALogP 4.71, HBA 4, HBD 0, PSA 28.6, QED 0.64
Compound (SMILES): COc1cccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)c1
InChIKey: FINNTOGAVZWNGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: OQGUTEKSOMCPOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 1, PSA 46.62, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ULLPKOZNMAWTIP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CCS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)C(C3)C2
InChIKey: BPIBIOIIJZPFME-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458, ALogP 4.13, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CC(N)=O)(C3)C2
InChIKey: PEERJNNYPXHLDJ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.99, ALogP 2.6, HBA 5, HBD 2, PSA 115.56, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(F)cc2)C1
InChIKey: LWZLGSJIXYLYMG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CCCN1CCOCC1)(C3)C2
InChIKey: HVKZAAMCWANHEW-GIHQTTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 557.13, ALogP 3.84, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: BOJWTWDRXNJANH-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ALYTWLIPCNGVIJ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: RSHUECPBXOMFTQ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccccc1C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: HFZMOPIOWUPSSE-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.53, ALogP 3.97, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): COc1cc(F)ccc1OC(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: OXJFVFXQQOZVHD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.55, ALogP 3.1, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: AGGRAAZXMDOZHP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: RJFGXRMIXRFUOJ-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.52, ALogP 2.2, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: IKXWOMITWYKYSN-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: ZZXWSNKEDMSRRS-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CNS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: LAWOOLSGJUVOSC-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.99, ALogP 3.11, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: VJHGNFUYSRHHAB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.02, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2)c1ccccc1
InChIKey: NNKZNDAYDMLMIA-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.52, ALogP 2.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: KBPAWKAPWANKIO-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.52, ALogP 3.09, HBA 5, HBD 2, PSA 107.72, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: SKQLNVOBAKAAKC-LURQHNEFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.96, ALogP 2.99, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: VUGLQUSKDGVICM-LBZAOVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.4, ALogP 3.64, HBA 4, HBD 2, PSA 98.49, QED 0.67
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2)C1
InChIKey: PLWLFZZWHZBABG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.52, ALogP 3.91, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: UFTSHWLSGKIRED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.49, ALogP 3.57, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2F)C1
InChIKey: NSQUWNMLCJNORP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2
InChIKey: JQKPNPNQXMEIDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.37, ALogP 4.73, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: MEKFEFJATTVXSH-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(OC)cc1)CNC2
InChIKey: SPBSCPKJFSEOAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.51, ALogP 3.44, HBA 5, HBD 1, PSA 46.62, QED 0.69
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(OC)cc1)CN(C)C2
InChIKey: ALZTYVXVRZIERJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.54, ALogP 3.78, HBA 5, HBD 0, PSA 37.83, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccccc1)CN(C)C2
InChIKey: MVPLENCWDAZKFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.51, ALogP 3.77, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: INWLSQYDDFJBQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 383.49, ALogP 2.43, HBA 6, HBD 1, PSA 55.85, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XTZKOGDXCXHQKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.52, ALogP 2.77, HBA 6, HBD 0, PSA 47.06, QED 0.67
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XEZZJFIWRQIMPS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.47, ALogP 2.42, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): CC(C)N1CCC(COc2cc3c(cn2)C(c2ccc(Cl)c(Cl)c2)CNC3)CC1
InChIKey: CQWSBUJEGUSBFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.41, ALogP 5.12, HBA 4, HBD 1, PSA 37.39, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2cc3c(cn2)C(c2ccc(Cl)c(Cl)c2)CN(C)C3)CC1
InChIKey: HRDUUEDPDCVSJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.44, ALogP 5.46, HBA 4, HBD 0, PSA 28.6, QED 0.61
Compound (SMILES): COc1ccc(C2CNCc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: CKIBSEDGQQBNJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.55, ALogP 3.82, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: OLQOHRMMVIEWDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.57, ALogP 4.17, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIKey: INYYVPJSBIVGPH-QHRIQVFBSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.4, ALogP 2.02, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: CNUSBABIJFXEFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 499.56, ALogP 3.8, HBA 6, HBD 1, PSA 75.02, QED 0.45