lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 7455.4 nM (pChEMBL 5.130000114440918)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 3873 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 2464.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 12474.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 10488.4 nM (pChEMBL 4.980000019073486)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 17975.5 nM (pChEMBL 4.75)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 12148.3 nM (pChEMBL 4.920000076293945)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-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 = 6426.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 11189.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards human CHRM4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 231.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-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 = 1163.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 361.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human HTR5A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 = 2343.3 nM (pChEMBL 5.630000114440918)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 14422.1 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 = 9725 nM (pChEMBL 5.010000228881836)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 1270.8 nM (pChEMBL 5.900000095367432)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 207.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 239.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84