lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Compound was evaluated for the time-dependence inhibition of MAO-A at 60 minutes of preincubated period. values are same with or without pre-incubation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria by fluorimetric method
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 67250 nM (pChEMBL 4.170000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.1-1.3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 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 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 90550 nM (pChEMBL 4.039999961853027)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Determination of Binding Constants of HITS to TTR: Dissociation Constants (Kd) associated with the binding of ligands to TTR are expressed in nM. Thermodynamic Binding Parameters associated with ligand binding to TTR; Binding free energies (ΔG), enthalpies (ΔH), and binding entropies (TΔS) values are reported in units of kcal mol−1.
Measurement: Kd = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 10566 nM (pChEMBL 4.980000019073486)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 67250 nM (pChEMBL 4.170000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Irreversible inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 67.25 nM (pChEMBL 7.170000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 1798 nM (pChEMBL 5.75)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Mechanism based inhibition of rat cytochrome P450 CYP2B1 measured by 7-EFC O-deethylation activity
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant microsomal MAO-B by ITC
Measurement: Kd = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat whole brain homogenate in presence of selegiline
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c(O)cccc1-2
InChIKey: YJQYHFMKGAVKDP-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 2, PSA 91.67, QED 0.67
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1
InChIKey: KEOJBLYDMOASAY-VOTSOKGWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66