lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 15563 nM (pChEMBL 4.809999942779541)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding constant for VEGFR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding constant for GSK3B kinase domain
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-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 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 14601 nM (pChEMBL 4.840000152587891)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding constant for LIMK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Binding constant for HCK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-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 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged full length human PARP1 (2 to 1014 residues) expressed in baculovirus-infected Sf9 cells using histone as substrate incubated for 60 mins in presence of activated DNA, NAD+, NAD+-biotin by luminescence based analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Binding constant for LYN kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding constant for JAK1(JH2domain-pseudokinase) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus-infected Sf9 cells using histone as substrate incubated for 60 mins in presence of activated DNA, NAD+, NAD+-biotin by luminescence based analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Binding constant for MARK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: AZYWHZJBCDCHPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 552.63, ALogP 5.74, HBA 5, HBD 2, PSA 119.38, QED 0.35
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: YMDDEXCAAGMUQT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 530.63, ALogP 5.31, HBA 5, HBD 2, PSA 119.38, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: TVUIMMHGHOEKIU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 5.09, HBA 5, HBD 2, PSA 119.38, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: KUMXVVRZKVAOBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 546.67, ALogP 5.48, HBA 5, HBD 2, PSA 119.38, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HUOIRVSSWJKCQP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 564.71, ALogP 5.64, HBA 6, HBD 2, PSA 119.38, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HPXBSMGSDZHMIW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 542.64, ALogP 4.65, HBA 7, HBD 2, PSA 136.54, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VLYZWOUEQOSDIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 558.64, ALogP 4.81, HBA 7, HBD 2, PSA 140.97, QED 0.43
Compound (SMILES): CN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1
InChIKey: FYQXEGHPESKWGJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 571.69, ALogP 4.75, HBA 8, HBD 2, PSA 139.78, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: HJHOQAZDCWIAIH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 544.65, ALogP 5.24, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: NNOLAMDMDMSDDD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 558.68, ALogP 5.63, HBA 5, HBD 2, PSA 119.38, QED 0.39
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2noc(=O)[nH]2)c1
InChIKey: DGKMBNVRIZTNTK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 570.65, ALogP 4.95, HBA 7, HBD 2, PSA 140.97, QED 0.39
Compound (SMILES): O=C(O)CSc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: YKVYNYOOVAWIKJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 576.72, ALogP 5.79, HBA 6, HBD 2, PSA 119.38, QED 0.35
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 477.61, ALogP 5.89, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3ccn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: NMRHHKUTBQFJAA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): Cc1oc2c(CC(C)C)c(O)c(O)c(O)c2c(=O)c1-c1ccc(-c2c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c2=O)cc1
InChIKey: NVRYRFIEVFCEGP-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of FAM-Bim peptide from human Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 602.64, ALogP 6.48, HBA 10, HBD 6, PSA 181.8, QED 0.12
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JQUBXCDDRXAMLF-IXPVHAAZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 0.0102 nM (pChEMBL 10.989999771118164)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: QMJFSSNSVVHFPD-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 503.75, ALogP 2.66, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21
InChIKey: XUIYCLQDMOOVSQ-IXPVHAAZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: ANLGHWMSNKUOET-NVMQTXNBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 301.76, ALogP 0.49, HBA 8, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-HOJIFOFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: GDFBPHMKQXUQTN-AFXVXQJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.62, ALogP -0.27, HBA 7, HBD 7, PSA 199.95, QED 0.24
Compound (SMILES): C=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC=C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: PRTORGAXMSTSIY-LIONHTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 579.65, ALogP 0.31, HBA 7, HBD 7, PSA 199.95, QED 0.13
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: SVFWZNDJPVECNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKCmu
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.48, ALogP 4.87, HBA 6, HBD 2, PSA 103.17, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 assessed as inhibition of immobilized Smad3 phosphorylation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CNc1nc(C#N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: AZMCJQGMBZKTHT-JWUFEOHASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.28, ALogP 0.28, HBA 10, HBD 5, PSA 212.94, QED 0.35
Compound (SMILES): CNc1nc(C(N)=O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: STZXCBVAQATUIT-WUUFAPOGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.3, ALogP -0.49, HBA 10, HBD 6, PSA 232.24, QED 0.26
Compound (SMILES): CNc1nc(C(=O)O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: GUOMGUSMLUKJOQ-WUUFAPOGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.28, ALogP 0.1, HBA 10, HBD 6, PSA 226.45, QED 0.28
Compound (SMILES): C#Cc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: JVOQZLLPAUDWBN-HTQGBYLWSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.29, ALogP 0.39, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CSDUUNOZBMGMHZ-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 798.92, ALogP 1.26, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: OFUMALJRWRDDLP-BZIRYSOJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 511.37, ALogP 2.07, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(CO)C[C@H]12
InChIKey: AKDCPDVILNDGAL-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 481.19, ALogP 0.89, HBA 8, HBD 4, PSA 142.62, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIKey: GHMVWKJOLWGSGQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.12, ALogP 0.44, HBA 7, HBD 5, PSA 170.69, QED 0.21
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at mGluR2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: WYDKPFPQRLGAOB-JOCHJYFZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 2.91, HBA 3, HBD 3, PSA 91.22, QED 0.49
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: SVFOIQSLZVLTQL-GDLZYMKVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 4.89, HBA 3, HBD 3, PSA 91.22, QED 0.27
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: FGKNVWQWKFERAE-DGPALRBDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST3 receptor
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: HBLIGSJPLIFUFI-BZFILIQBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST3 receptor
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: ONDWZFFDWRKXKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.44, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: NPLDDPZWNXUZQF-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 5.34, HBA 5, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: SEFMBCXQEYFZNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\CCCN(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: QYVUWSQNQVOUOT-OBGWFSINSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.48, ALogP 4.97, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(Cc2cccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIKey: QFUOBTFYMHPBAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 375.47, ALogP 4.5, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: ONLUXUAFSOSYAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 359.47, ALogP 6.17, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccnc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: IMSVQMAZICXWQC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: BEASIIHSNRSTND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ccn2)cc1
InChIKey: DNYGDIASPUKZHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BAFLKKRJUAFLJG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: VLTDPHWBZLQDBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: CCSHHOSWJAFQQA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BWPOBKXLTHYPNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cnnc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: BFCQRTUYCVYKHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)cnn2)cc1
InChIKey: LOYOSFWQVCSZAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BJVNWCGYGFLIFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2ncnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BRWGMRBEFSENTP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.43, ALogP 4.35, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): CN(c1ccc2c(c1)OCCO2)c1cc(-c2ccc(C(C)(C)C)cc2)ncn1
InChIKey: MVDVGIXKGPAUIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 375.47, ALogP 4.98, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Oc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: YLZLCNQKKZEUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.43, ALogP 5, HBA 5, HBD 0, PSA 53.47, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Sc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: FUTSXZNRPJHBQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 378.5, ALogP 5.36, HBA 5, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Cc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: JXVJBWRJQBMXHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 4.8, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: KOXDEKQHVGXXDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.33, ALogP 4.68, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: OSNBQAGGOQNXAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 354.46, ALogP 5.73, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: BFZXCGOWJMWJHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)cc1
InChIKey: DZYBFXREOYZBSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO
InChIKey: SWOIHXOGQYPPNC-GFCCVEGCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 391.43, ALogP 1.84, HBA 7, HBD 4, PSA 153.97, QED 0.4
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
InChIKey: BCLDMTLBRZOHBQ-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 3, PSA 138.44, QED 0.43
Compound (SMILES): CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: AMIZSFRPEJZLFK-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.51, ALogP 2.66, HBA 7, HBD 4, PSA 120.51, QED 0.34
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
InChIKey: JBPHFUSOSQRLMX-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 464.54, ALogP 2.92, HBA 8, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): CN(C)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: FRASWKFJOBLAQF-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.44, ALogP 2.5, HBA 6, HBD 2, PSA 108.56, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: XZTUSOXSLKTKJQ-CESUGQOBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.52, ALogP 3.6, HBA 4, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(C4=CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: BPHBCIKYYUQAFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.44, ALogP 5.58, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OC([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3OC(C)=O)C[C@]21C
InChIKey: ZXOHNEDNMSDIEX-IFXTUMGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 0.67, HBA 13, HBD 1, PSA 170.19, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OC([C@]3(O)[C@@H](OC)O[C@@H](OC)[C@H]3OC(C)=O)C[C@]21C
InChIKey: ZXOHNEDNMSDIEX-UXMQSPJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 0.67, HBA 13, HBD 1, PSA 170.19, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC(OC)OC3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-WYJONAJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-WUOOOJDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CCC3CCOC3)[C@H](C(=O)O)CC[C@]21C
InChIKey: QHYAZYXYBWLSKF-QRHXQMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.52, ALogP 2.62, HBA 7, HBD 1, PSA 116.2, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OCC[C@]21C
InChIKey: SGHMLWDOBWPMLA-MVVMHDSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.41, ALogP 1.67, HBA 7, HBD 0, PSA 95.97, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=NCCO3)C[C@]21C
InChIKey: BKBSFQXFZPSWSJ-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.47, ALogP 1.46, HBA 9, HBD 0, PSA 117.56, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4nc(C)no4)OC(=O)[C@H]3CC[C@]21C
InChIKey: ZSVADCKXEHDXBE-LDDXJQNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-HSONCTAFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-UPXLQWKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-RTUMYQEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-NSPHMFEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: GENAHGKEFJLNJB-QMTHXVAHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 267.33, ALogP 1.52, HBA 2, HBD 2, PSA 62.12, QED 0.82
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: OMBOXYLBBHNWHL-YJNKXOJESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5