lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-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 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-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 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-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 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-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 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-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 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-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 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycytidylic acid) as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: DNMT3B-DNMT3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycytidylic acid) as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIKey: WZYLTUQKAOLMCA-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 275.33, ALogP -0.02, HBA 5, HBD 2, PSA 76.07, QED 0.71
Compound (SMILES): COC1(OC)C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIKey: HGJZUVHTFSPDPZ-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 277.34, ALogP 0.23, HBA 5, HBD 2, PSA 76.07, QED 0.56
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIKey: QNKDUAXWSKKOES-DQYPLSBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.51, ALogP 3.55, HBA 4, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CCOC(=O)C[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: IRDSKJDIEFZXMS-XWMKHWAXSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]Bolton-Hunter substance p from human IM-9 cells
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 499.68, ALogP 5.16, HBA 4, HBD 1, PSA 47.56, QED 0.31
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: UQWLOWFDKAFKAP-WXHSDQCUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.45, ALogP 2.4, HBA 4, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIKey: FBHJLENKHMRXEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.64, ALogP 4.07, HBA 5, HBD 3, PSA 75.87, QED 0.45
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O
InChIKey: ZJAFSOKXFCWPPA-WXHSDQCUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 357.45, ALogP 1.08, HBA 5, HBD 2, PSA 91.75, QED 0.77
Compound (SMILES): Nc1ccc(-c2ccc(N)cc2)cc1
InChIKey: HFACYLZERDEVSX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 184.24, ALogP 2.52, HBA 2, HBD 2, PSA 52.04, QED 0.67
Compound (SMILES): CCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)NC(=O)N1
InChIKey: ZHPLGDGVANEAJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.26, ALogP 1.67, HBA 5, HBD 2, PSA 102.73, QED 0.65
Compound (SMILES): CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: OPAPDEANGWQVRT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.34, ALogP 3.14, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1ccc(Br)cc1
InChIKey: HMCVYZAQVUIHFI-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.17, ALogP 1.38, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): c1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SADQVAVFGNTEOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect of compound on Serotonin transporter uptake from rat cortex using [3H]citalopram as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 228.34, ALogP 3.1, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1
InChIKey: MFDFERRIHVXMIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.31, ALogP 1.77, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCHUTLABOBVZOS-PLDVBQKESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1385.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: GNPIGVZDGNDXJZ-QUCBMPEKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1222.5
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: XSCGXQMFQXDFCW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 5.26, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 202.26, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: YGVSPXRJBXNPTF-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.27, ALogP 1.64, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.16, ALogP 0.07, HBA 6, HBD 1, PSA 118.05, QED 0.35