lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 3298 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-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 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 241.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 160.55 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ratio of Ki value towards Serotonin transporter to that of dopamine transporter
Measurement: Ki = 112.11 nM (pChEMBL 6.949999809265137)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 61397 nM (pChEMBL 4.210000038146973)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- 5-HT uptake in HEK cells expressing serotonin transporter
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]- NE uptake in HEK cells expressing norepinephrine transporter
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [3H]DA binding to Dopamine transporter in HEK cells
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter in HEK cells
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat caudate-putamen
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 3825 nM (pChEMBL 5.420000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for inhibition of specifically bound [3H]- cocaine (2.7 nM) against Dopamine transporter in cynomolgus monkeys
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 3192 nM (pChEMBL 5.5)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for binding against Dopamine transporter using radioligand as [3H]-RTI 55
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): NCCCCCCCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: VYOIYVHMCXTTJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]serotonin from human SERT expressed in HeLa cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.6, ALogP 5.82, HBA 2, HBD 2, PSA 45.05, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCCCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: LKZCZYZJALIRFE-LFYBBSHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.95, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCOc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PWWZMSGHCWBIOM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.41, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PWWZMSGHCWBIOM-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.41, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C1NCCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NCEMAUFPQXNRFP-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.51, ALogP 3.08, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: HBFMUUUSKSRLLI-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.96, ALogP 3.6, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: JWRQJBWDKYCZPV-ONNFQVAWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 465.85, ALogP 6.44, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2cccs2)cc1
InChIKey: RJRWGJLMDPZKJT-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.55, ALogP 3.01, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCCc1ccc(S(=O)(=O)N(Cc2ccc(OCC)cc2)[C@@H]2CCCCNC2=O)cc1
InChIKey: VFUWUVAUZKGAEL-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.6, ALogP 3.9, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: WMMPFEDUWXXXLN-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.46, ALogP 3.57, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(/C=C/c1cc(Cl)cc(Cl)c1)NCCCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: XSTYEOGYGAIOPO-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.85, ALogP 6.44, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)NCCCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: MMZZJZKWUFWNDC-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.93, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.32
Compound (SMILES): COc1ccc(C2CCN(CCCCNC(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: FZFOOQCAPGGAEV-AWNIVKPZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.53, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): COc1ccc(C2CCN(CCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: RTSBRMGHFLNXEN-VZUCSPMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.43, ALogP 5.79, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PDDGSLAMERXRDL-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.45, ALogP 3.7, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COc1ccc(C2CCN(CCCCNC(=O)/C=C/c3cc(F)cc(F)c3)CC2)cc1
InChIKey: KYSKIVRKGWPOAN-RUDMXATFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.52, ALogP 4.76, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): COc1ccc(C2CCN(CCCCNC(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)cc1
InChIKey: QYJDCQSFLKLISQ-RUDMXATFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.51, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCCCCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: XWKPGMWGJODOGI-AWNIVKPZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.98, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: BNRBTHYNGSWGLJ-VZUCSPMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.88, ALogP 6.83, HBA 2, HBD 1, PSA 32.34, QED 0.32
Compound (SMILES): COc1ccc(C2CCN(CCCCCNC(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: CXNIDAVJRCRYMC-VGOFMYFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.56, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIKey: IUSSGTWHFMSCOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 272.31, ALogP 4.16, HBA 3, HBD 1, PSA 46.01, QED 0.53
Compound (SMILES): c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIKey: CYWFWPAZNQOVIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.31, ALogP 4.45, HBA 2, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): c1ccc(-c2ccc(-c3cnc4ccc5ccncc5c4c3)cc2)cc1
InChIKey: CXNCGBGJMAZVQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.41, ALogP 6.12, HBA 2, HBD 0, PSA 25.78, QED 0.36
Compound (SMILES): c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1
InChIKey: LVJMNNYTECXKCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 322.37, ALogP 4.84, HBA 3, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): c1cc2ccc3ncc(-c4ccc(N5CCOCC5)cc4)cc3c2cn1
InChIKey: SKSXHKGHLRZGHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 341.41, ALogP 4.29, HBA 4, HBD 0, PSA 38.25, QED 0.51
Compound (SMILES): Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIKey: BHPVRWUAWLHPOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 271.32, ALogP 4.03, HBA 3, HBD 1, PSA 51.8, QED 0.42
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WRUHKVPKXIJRIY-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.91, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CC(=O)N(C(C)=O)c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIKey: YEGMZKBGTXJQMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.4, ALogP 4.35, HBA 4, HBD 0, PSA 63.16, QED 0.5