lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 = 20838.2 nM (pChEMBL 4.679999828338623)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-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 fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-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 = 331.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant KDR
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-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 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-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 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-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 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant Flt4
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity towards human HCAR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-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 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant Fyn
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-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 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-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 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-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 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human recombinant PDK1
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-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 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-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 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-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 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-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 = 8198 nM (pChEMBL 5.090000152587891)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-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 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant Axl
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards human CHRM4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-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 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-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 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant Alk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-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 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9