lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human 5-HT2A receptor expressed in cell membrane assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-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 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 4549.68 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 3436.69 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 = 3258.17 nM (pChEMBL 5.489999771118164)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4329.7 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 29999.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 5642.31 nM (pChEMBL 5.25)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 3540.17 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor (unknown origin) transfected in HEK293T cells measured after 3 hrs incubation by scintillation based radioligand binding assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) transfected in HEK293T cells measured after 3 hrs incubation by scintillation based radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp (QPatch) assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-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 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-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 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-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 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-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 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75