lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-SUWVAFIASA-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 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-SUWVAFIASA-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 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-SUWVAFIASA-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 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-SUWVAFIASA-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 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-SUWVAFIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-SUWVAFIASA-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 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-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 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Oc1ccc2[nH]cnc2c1CN1CCCCC1
InChIKey: MOJGKORNGQFRSS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.3, ALogP 2.25, HBA 3, HBD 2, PSA 52.15, QED 0.83
Compound (SMILES): OC(COCc1ccc(Cl)cc1)CN1CCc2ccccc2C1
InChIKey: XFPRVFPKQLFJBJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 331.84, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): C=C(CCC)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: YRRVMTFIZZROJG-NOZRDPDXSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.56, ALogP 7.96, HBA 0, HBD 0, PSA 0, QED 0.32
Compound (SMILES): C=C(CCCC)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ULCZFZIVPDSTMF-RSXGOPAZSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.59, ALogP 8.35, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1cccc(OC)c1
InChIKey: GSQZECSUXIGWKE-UHSQPCAPSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.61, ALogP 8.32, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCC
InChIKey: IJYTURVKDRRVRU-NOZRDPDXSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.56, ALogP 7.96, HBA 0, HBD 0, PSA 0, QED 0.32
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCC
InChIKey: UHJQIXQKAMXPDZ-RSXGOPAZSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.59, ALogP 8.35, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2C1CCCCC1
InChIKey: LLUBAJDYDAQGSK-IAPPQJPRSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.63, ALogP 8.74, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCO
InChIKey: MAPPOYXUJWOQBV-NOZRDPDXSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.56, ALogP 6.93, HBA 1, HBD 1, PSA 20.23, QED 0.36
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCC)=C2c1ccccc1
InChIKey: DVTVKQOHHWJCDB-RSXGOPAZSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.53, ALogP 7.53, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCCCC)=C2c1ccccc1
InChIKey: FFVLKCOQMYMTJW-DGPALRBDSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.63, ALogP 9.09, HBA 0, HBD 0, PSA 0, QED 0.35
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC([Si](C)(C)c1ccccc1)=C2c1ccccc1
InChIKey: OAJGZGYPDVPEPP-VIZCGCQYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.67
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: VCHOLINCACDFIH-PXJZQJOASA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.61, ALogP 8.7, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): C=C(c1ccccc1)[C@@]12CN(C)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: RVIUUYICERBOIG-XCZPVHLTSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.6, ALogP 7.08, HBA 1, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): C=C(c1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: JFILKYCVXYKAKB-TWJUONSBSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 461.69, ALogP 8.65, HBA 1, HBD 0, PSA 3.24, QED 0.27
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-NSVAZKTRSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: IMHADFPYWUQVQI-LXQNXJGFSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.62, ALogP 7.86, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: IMHADFPYWUQVQI-XEVVZDEMSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.62, ALogP 7.86, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): C=C(c1ccccc1)[C@@]12C[C@@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: BISTUQHMVLSHNR-NSVAZKTRSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: BISTUQHMVLSHNR-REUBFRLUSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12C[C@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: QULCFEHAJUKZHR-LXQNXJGFSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.62, ALogP 7.86, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1
InChIKey: GWAJIQORYKFYFE-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.46, ALogP 4.91, HBA 7, HBD 0, PSA 91.52, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1
InChIKey: HSRXJIAVNOEOTP-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.43, ALogP 4.82, HBA 6, HBD 1, PSA 102.52, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1Cc2ccc(OCc3ccccc3)cc2C1
InChIKey: LHVSFPGUDMWCAO-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.45, ALogP 4.91, HBA 5, HBD 0, PSA 65.22, QED 0.43
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1
InChIKey: CCSBVUOWRVQOEF-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.48, ALogP 4.7, HBA 7, HBD 0, PSA 91.52, QED 0.3
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1
InChIKey: SXUITHQHTKWNKE-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.46, ALogP 4.61, HBA 6, HBD 1, PSA 102.52, QED 0.42
Compound (SMILES): O=C(c1nnco1)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: HJGPLVQJYXIMIL-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 320.35, ALogP 3.85, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): COC(=O)c1nnc(C(=O)[C@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1
InChIKey: GZJINWHOLHWOEE-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 378.38, ALogP 3.64, HBA 7, HBD 0, PSA 91.52, QED 0.49
Compound (SMILES): O=C(c1nnc(-c2ccccn2)o1)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: HLMNHEOLJAXWIH-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.43, ALogP 4.91, HBA 6, HBD 0, PSA 78.11, QED 0.45
Compound (SMILES): O=C(c1ncco1)[C@H]1CCc2ccccc2C1
InChIKey: DRQNDBIAKIWYMJ-LBPRGKRZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 227.26, ALogP 2.66, HBA 3, HBD 0, PSA 43.1, QED 0.74
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1CCc2ccccc2C1
InChIKey: ZUXSLBHXHKZMBY-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.35, ALogP 3.72, HBA 4, HBD 0, PSA 55.99, QED 0.69
Compound (SMILES): O=C(c1ncco1)C1Cc2ccccc2C1
InChIKey: PLYBUZWPJNORNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 213.24, ALogP 2.27, HBA 3, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1Cc2ccccc2C1
InChIKey: XTTOATOQGMLZCL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.32, ALogP 3.33, HBA 4, HBD 0, PSA 55.99, QED 0.69
Compound (SMILES): O=C(c1nnco1)[C@@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: HJGPLVQJYXIMIL-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 320.35, ALogP 3.85, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): COC(=O)c1nnc(C(=O)[C@@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1
InChIKey: GZJINWHOLHWOEE-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.38, ALogP 3.64, HBA 7, HBD 0, PSA 91.52, QED 0.49
Compound (SMILES): O=C(c1nnc(-c2ccccn2)o1)[C@@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: HLMNHEOLJAXWIH-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 397.43, ALogP 4.91, HBA 6, HBD 0, PSA 78.11, QED 0.45
Compound (SMILES): O=C(c1ncco1)[C@@H]1CCc2ccccc2C1
InChIKey: DRQNDBIAKIWYMJ-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 227.26, ALogP 2.66, HBA 3, HBD 0, PSA 43.1, QED 0.74
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1CCc2ccccc2C1
InChIKey: ZUXSLBHXHKZMBY-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP 3.72, HBA 4, HBD 0, PSA 55.99, QED 0.69
Compound (SMILES): O=C(c1ncco1)C1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: ZYMUPRXSYFAWSN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.24, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)C3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIKey: JIAUKJPVCPDMBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 5.09, HBA 7, HBD 0, PSA 91.52, QED 0.28
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)C3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1
InChIKey: CCSBVUOWRVQOEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 4.7, HBA 7, HBD 0, PSA 91.52, QED 0.3
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: XJNXEEASXBUDAQ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.43, ALogP 4.42, HBA 5, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3c(c2)OCO3)cc1)n1ccnc1
InChIKey: BKFCTFAONAURHH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.44, ALogP 4.14, HBA 7, HBD 1, PSA 74.61, QED 0.63
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(-c3ccccc3)cc2)cc1)n1ccnc1
InChIKey: ILRFXMFSDCHACY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.53, ALogP 6.08, HBA 5, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2cccc3ccccc23)cc1)n1ccnc1
InChIKey: LPYACPINNUETJT-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CCOc1ccc2ccccc2c1Nc1ccc(C(n2ccnc2)C(C)(C)C(=O)OC)cc1
InChIKey: NANFXTXUURYZJT-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.55, ALogP 5.97, HBA 6, HBD 1, PSA 65.38, QED 0.34
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(OC)ccc3c2)cc1)n1ccnc1
InChIKey: MUEVWLXTTJDOEB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.52, ALogP 5.58, HBA 6, HBD 1, PSA 65.38, QED 0.39
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(O)ccc3c2)cc1)n1ccnc1
InChIKey: LEUDBINZIYAHLU-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.49, ALogP 5.27, HBA 6, HBD 2, PSA 76.38, QED 0.42
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1
InChIKey: SLBYEQHFJAGNLI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.44, ALogP 4.56, HBA 7, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1
InChIKey: UZFHIXZFZUDBGR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.51, ALogP 5.03, HBA 7, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): COC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: ILLCEQLCOSHXQR-HNAYVOBHSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.41, ALogP 4.03, HBA 5, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): COC(=O)[C@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: ILLCEQLCOSHXQR-DNVCBOLYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.41, ALogP 4.03, HBA 5, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): COC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: UJBIWWFQIGDZPI-GAJHUEQPSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.47, ALogP 5.18, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COC(=O)[C@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: UJBIWWFQIGDZPI-UZUQRXQVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.47, ALogP 5.18, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Oc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: CHHVTDCSQGINRS-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 5.62, HBA 5, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Cc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: RFDCXQLEVRXWOP-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 5.42, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: LHKBRGMCBGRJDE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 1.76, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: KPRZSZGTEISOFZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 3.15, HBA 6, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): c1ccc(CNc2ccnc(N3CCN(C4CCCCC4)CC3)n2)cc1
InChIKey: ZVASSJWMNKVAED-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.5, ALogP 3.54, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CC(C)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: DXIZKICINDQMPQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 311.43, ALogP 2.62, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CC(C)C1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: OTYAHAOHVMALLE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 310.45, ALogP 3.96, HBA 4, HBD 1, PSA 41.05, QED 0.91