lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-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 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-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 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-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 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-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 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-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 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-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 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-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 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-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 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human NR1H4 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human NR1H4 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPARA 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human NR1H3 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human NR1H3 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human NR1H2 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human NR1H2 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at human RARA 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at human RARA 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at human RARB 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-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 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at human RARB 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at human RARG 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at human RARG 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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) fluorescence based analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): N=C(N)Nc1cccc(C(=O)Nc2ccc(SC(CC(=O)O)c3cccnc3)cc2)c1
InChIKey: DKIPXVAZUQYHHQ-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: K562 cell adhesion via integrin alpha5-beta1 to fibrinogen
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.95, HBA 5, HBD 5, PSA 141.19, QED 0.2
Compound (SMILES): O=C(O)CC1CCNC1
InChIKey: OUENRUZPZZFMCA-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptic membranes at pH 7.4
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(CC(=O)NC(CC(=O)O)c2ccccc2)C2CCCCC2)cc1
InChIKey: CPADDNAHPXAQNL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 570.69, ALogP 5.68, HBA 4, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: HKMBLJVHVBJAIH-VGPOZDALSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 638.93, ALogP 6.83, HBA 8, HBD 4, PSA 125.68, QED 0.06
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3C[C@H](C)OC3=O)O2)O1
InChIKey: OPCHTBZFOMVDTA-NLTDZIPZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 624.94, ALogP 7.94, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)(c3ccccc3)CC2)cc1
InChIKey: UGZHFBYZXYHYQD-BHWWHQGISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 617.75, ALogP 6.69, HBA 4, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): N=C(N)Nc1cccc(C(=O)Nc2ccc(SC(CC(=O)O)c3cccnc3)cc2)c1
InChIKey: DKIPXVAZUQYHHQ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: CEMD9 cell adhesion via integrin alpha4-beta1 to VCAM1
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.95, HBA 5, HBD 5, PSA 141.19, QED 0.2
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnnn3C)cc12
InChIKey: YOPSWVMUSWBXTO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): Fc1cccc(F)c1C1SCc2nc3ccccc3n21
InChIKey: AMLBAOPYPUXEQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with K101E (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.32, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
InChIKey: GKKAQRFMUGUZQS-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
InChIKey: CCDMZRADLKWXMG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1OC
InChIKey: BVMOBZXSLKAEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): Cc1nccn1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: PQJCUCYJHHAAPI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.39, ALogP 2.83, HBA 3, HBD 1, PSA 36.85, QED 0.78
Compound (SMILES): Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKWIKKLASAZVLL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 36.85, QED 0.79
Compound (SMILES): CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: CJBANWVQVZIEGT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WNNMRMNAGNMVEW-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1
InChIKey: CKJCINZQXPNLOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.32, ALogP 4.51, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RSGKRXYALRQDEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
InChIKey: PJQRHOIDKSEWFE-QMMMGPOBSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 4 using cell membranes prepared from HEK293 cells
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 213.23, ALogP 0.74, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: OYGFMRULGQRDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.41, ALogP 3.21, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MDUUPNIBHJWYFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 555.67, ALogP 5.71, HBA 8, HBD 1, PSA 108, QED 0.28
Compound (SMILES): c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1
InChIKey: TWVWKVHMRMXBRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 4.78, HBA 6, HBD 0, PSA 45.9, QED 0.37
Compound (SMILES): C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: RCXDTIWYBMIRHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCC(CC)=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: WGIDMAYAWXETPY-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 3 using cell membranes prepared from HEK293 cells
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 215.25, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: RZBANNTZMKJFNR-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: IIYLGSKFTYDEID-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
InChIKey: WJXFCBUMAXNPLG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
InChIKey: GXDRKMVYBOOCOD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.36, ALogP 2.52, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Concentration required to inhibit binding of radioligand [125I]AII to Angiotensin II receptor, type 1 in rat adrenal glomerulosa tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.9, ALogP 4.47, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIKey: ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.36, ALogP 3.61, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIKey: LULNWZDBKTWDGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: AZJGEHAZLNOBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 0, PSA 55.13, QED 0.54
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: HSLUKGWVBNRWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.42, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): CC(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-ZAXDUSRUSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 4 using cell membranes prepared from HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIKey: SXXANLLRNHHDSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.9, QED 0.55
Compound (SMILES): CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: DRUNXIOYVDSGII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 646.79, ALogP 7.41, HBA 8, HBD 2, PSA 120.03, QED 0.14
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
InChIKey: RKQJZPXMZOPXLB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1
InChIKey: DEMZYMHKNNMIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.68, ALogP 4.53, HBA 7, HBD 0, PSA 43.15, QED 0.33
Compound (SMILES): c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: QMPYBDXJTRQRLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57