lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 = 19399.9 nM (pChEMBL 4.710000038146973)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor Y320F mutant expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor Y320A mutant expressed in HEK293 cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-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 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: ED50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-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 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-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 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor-Galpha-16 fusion protein expressed in CHO cells by calcium flux assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53