lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Compound was evaluated for inhibition of human ERBB2 in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, 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: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
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(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
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: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 7930 nM (pChEMBL 5.099999904632568)
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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 16160.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Compound was evaluated for inhibition of human EGFR in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, 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: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
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(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
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: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at Niacin receptor (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
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: 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 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: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
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(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-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 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-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 = 13522.6 nM (pChEMBL 4.869999885559082)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
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: 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 = 9900.1 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: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
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: 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 = 28739.6 nM (pChEMBL 4.539999961853027)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
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: 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 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: 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 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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
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: 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 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: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: 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 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 = 5530.1 nM (pChEMBL 5.260000228881836)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
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: 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 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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
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: 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 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: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 930 nM (pChEMBL 6.03000020980835)
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: 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 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: 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 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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: 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 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49