lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: RCEVUDNEPLSFBC-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 523.46 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.19, ALogP 4.14, HBA 5, HBD 0, PSA 85.04, QED 0.59
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccc([N+](=O)[O-])cc4)c3n2)cn1
InChIKey: IHDUMOJPEXKFES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.46, ALogP 3.16, HBA 10, HBD 2, PSA 145.22, QED 0.35
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4cccc(Cl)c4)c3n2)cn1
InChIKey: XYDQDGWKKMZIDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.9, ALogP 3.9, HBA 8, HBD 2, PSA 102.08, QED 0.5
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccccn4)c3n2)cn1
InChIKey: PVRCAZFIRNQVFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4cccnc4)c3n2)cn1
InChIKey: NOVWLPOJFLDBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccncc4)c3n2)cn1
InChIKey: RPGKDBMDPGECKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): N#Cc1ncccc1Nc1ccc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2c1
InChIKey: JTXPFAUMBSUOBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 424.46, ALogP 3.85, HBA 8, HBD 2, PSA 107.19, QED 0.51
Compound (SMILES): Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc2c1
InChIKey: FQUBULOVCVRJCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.37, ALogP 2.71, HBA 7, HBD 2, PSA 103.18, QED 0.65
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4ccccn4)cc3n2)cn1
InChIKey: HFQOUUWXDRYBFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 467.45, ALogP 4.27, HBA 8, HBD 2, PSA 102.08, QED 0.46
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4cccnc4)cc3n2)cn1
InChIKey: PENFRRVVIDVXBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 467.45, ALogP 4.27, HBA 8, HBD 2, PSA 102.08, QED 0.46
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4ccncc4)cc3n2)cn1
InChIKey: LIEBATUQMRRQGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.45, ALogP 4.27, HBA 8, HBD 2, PSA 102.08, QED 0.46
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(NC(=O)c4ccncc4)cc3n2)cn1
InChIKey: HFCUOGDBTTWZPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.15, QED 0.44
Compound (SMILES): Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1
InChIKey: HOAHRWMUDCKNPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 323.36, ALogP 1.09, HBA 8, HBD 2, PSA 116.07, QED 0.67
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccc(Nc4ccccn4)cc3n2)cn1
InChIKey: IGYQVMNKVFQSFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccc(Nc4cccnc4)cc3n2)cn1
InChIKey: SMMLLDJFRZDHOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccc(NC(=O)c4cccnc4)cc3n2)cn1
InChIKey: UJTFQMFHVDVGEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.46, ALogP 2.15, HBA 9, HBD 2, PSA 132.04, QED 0.5
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccc(Nc4ccc[n+]([O-])c4)cc3n2)cn1
InChIKey: PXOZSKFWDXAOHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.45, ALogP 1.88, HBA 9, HBD 2, PSA 129.02, QED 0.38
Compound (SMILES): N#Cc1ncccc1Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1
InChIKey: IOWVRIYKSLICNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.46, ALogP 2.52, HBA 10, HBD 2, PSA 138.76, QED 0.5
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(N)c3n2)cn1
InChIKey: SRLJNORWHXLDOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 323.36, ALogP 1.09, HBA 8, HBD 2, PSA 116.07, QED 0.67
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccccc4)c3n2)cn1
InChIKey: OWTXVBJDNOTNLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 3.25, HBA 8, HBD 2, PSA 102.08, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1
InChIKey: QNFWRHKLBLSSPB-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.35, ALogP 2.21, HBA 3, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1
InChIKey: QNFWRHKLBLSSPB-MRXNPFEDSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 294.35, ALogP 2.21, HBA 3, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): O=C(O)CC(O)(CCc1ccccc1)C(=O)O
InChIKey: OEGHZSQZBYBRKM-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 238.24, ALogP 0.91, HBA 3, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): COc1ccc(C)cc1CCC(O)(CC(=O)O)C(=O)O
InChIKey: UOTRAJATMXGWBI-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 282.29, ALogP 1.23, HBA 4, HBD 3, PSA 104.06, QED 0.69
Compound (SMILES): COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): COc1ncc(C)cc1CC[C@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-ZDUSSCGKSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): COc1ncccc1CCC(O)(CC(=O)O)C(=O)O
InChIKey: NKNHIANXWFDMDK-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 269.25, ALogP 0.31, HBA 5, HBD 3, PSA 116.95, QED 0.65
Compound (SMILES): CCOc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O
InChIKey: WMQGLFDASHIUBC-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.31, ALogP 1.01, HBA 5, HBD 3, PSA 116.95, QED 0.66
Compound (SMILES): CCOc1ncccc1CCC(O)(CC(=O)O)C(=O)O
InChIKey: YXPFSQPGKGPKJQ-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.28, ALogP 0.7, HBA 5, HBD 3, PSA 116.95, QED 0.64
Compound (SMILES): CCOc1ncccc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: YXPFSQPGKGPKJQ-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.28, ALogP 0.7, HBA 5, HBD 3, PSA 116.95, QED 0.64
Compound (SMILES): CCOc1ncccc1CC[C@](O)(CC(=O)O)C(=O)O
InChIKey: YXPFSQPGKGPKJQ-ZDUSSCGKSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.28, ALogP 0.7, HBA 5, HBD 3, PSA 116.95, QED 0.64
Compound (SMILES): CC(C)Oc1ncccc1CCC(O)(CC(=O)O)C(=O)O
InChIKey: QITGYTBNNYFNAP-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.31, ALogP 1.09, HBA 5, HBD 3, PSA 116.95, QED 0.66
Compound (SMILES): Cc1nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cn2c1C
InChIKey: DIZOQNXEOQHGSR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 379.34, ALogP 3.87, HBA 5, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cn12
InChIKey: KFXPJPDEXBORLL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 405.38, ALogP 4.44, HBA 5, HBD 1, PSA 64.86, QED 0.66
Compound (SMILES): Cc1c(C2CC2)cc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cn12
InChIKey: VTXQTDBKNILZTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.39, ALogP 5.04, HBA 4, HBD 1, PSA 51.97, QED 0.63
Compound (SMILES): Cc1oc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc2c1C
InChIKey: DGZDPCUJTJWYIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.33, ALogP 4.97, HBA 4, HBD 1, PSA 60.7, QED 0.68
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cn12
InChIKey: LAMBIBHLZLVLFX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.89, ALogP 4.9, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3=O)cn12
InChIKey: GCJDMMOKYRCMEN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.41, ALogP 5.36, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3cccc(OCc4ccc(Cl)cc4)c3=O)cn12
InChIKey: ZBAKJZGMBKZSHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 405.89, ALogP 4.9, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3cccc(Oc4ccc(OC(F)(F)F)cc4)c3=O)cn12
InChIKey: HNLYYLZMISIJNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.41, ALogP 5.36, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ncc(OCc4ccc(Cl)cc4)cc3=O)cn12
InChIKey: FJGMABCRRDYEAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3cnc(OCc4ccc(Cl)cc4)cc3=O)cn12
InChIKey: VZHNRUAJJOZQFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)nc3=O)cn12
InChIKey: AYMBXRGUDOEASY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C1=O
InChIKey: KABDUBCLDIGZHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.49, ALogP 1.78, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): COc1cccc(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)c1
InChIKey: MOEWVEFEDPVMRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3F)CC2)C1=O
InChIKey: CPTUHCVCDVDCJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 444.48, ALogP 1.91, HBA 5, HBD 2, PSA 76.12, QED 0.67
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3Cl)CC2)C1=O
InChIKey: SPPVESMPRIELSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 460.94, ALogP 2.43, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIKey: BHTLDHJPBYJAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 470.55, ALogP 2.17, HBA 6, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O
InChIKey: BZDLIFJGLFMOCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.5, ALogP 1.65, HBA 6, HBD 2, PSA 99.91, QED 0.65
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)C1=O
InChIKey: LIBJRLLLOUMXMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.38, ALogP 3.08, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): Cc1ccc(C)c(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)c1
InChIKey: HKFCZKONZLVXFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 454.55, ALogP 2.39, HBA 5, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: SHGFDVMIHXXUBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.48, ALogP 1.91, HBA 5, HBD 2, PSA 76.12, QED 0.67
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(Cl)cc3)CC2)C1=O
InChIKey: VNBNTYXBGMTGOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.94, ALogP 2.43, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(F)cc3F)CC2)C1=O
InChIKey: MNHDFUXFTNHWBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.47, ALogP 2.05, HBA 5, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: DGWDNZHZPVHEAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.38, ALogP 3.08, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)cc1C
InChIKey: GHTVGKYMFLKBOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 454.55, ALogP 2.39, HBA 5, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NPUZJIOVBIDKGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.62, ALogP 3.36, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): Cc1ccc(C2CC3CCC(C2)N3C)cc1Br
InChIKey: QJEINNPRVGICTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 294.24, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C2CCC1CC(c1ccc3ccccc3c1)C2
InChIKey: VOBCCCOHBQBOGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 251.37, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1cc2ccc(OC3CC4CCC(C3)N4C)cc2oc1=O
InChIKey: AEBQVERLXFKJNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.37, ALogP 2.81, HBA 5, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): CN1C2CCC1CC(Oc1ccc3cc(-c4ccoc4)c(=O)oc3c1)C2
InChIKey: NSUPPQWVJNTENF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 351.4, ALogP 4.06, HBA 5, HBD 0, PSA 55.82, QED 0.67
Compound (SMILES): CNC[C@]1(c2ccc3ccccc3c2)CC[C@@](C)(O)CC1
InChIKey: VIIGZGNGELGDCF-KDURUIRLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.42, ALogP 3.62, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)C(C)[C@]1(c2ccc3ccccc3c2)CC[C@](C)(O)CC1
InChIKey: ACDPLKGNXLRNDC-HHXQIICLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 310.48, ALogP 5.69, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): CCC(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: HERFVBIZLLFZOL-VZUCSPMQSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of rat COMT
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.3, ALogP 2.92, HBA 6, HBD 2, PSA 124.46, QED 0.27
Compound (SMILES): COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: RMFKERKXXQOSAV-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 254.29, ALogP 2.85, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: RCPCFYGYPLEBJR-SSDOTTSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.31, ALogP 3.24, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: JCNCNSFXECEREV-MRVPVSSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 282.34, ALogP 3.63, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: BTXVWRXDWVMZOH-SECBINFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 296.37, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CC(C)OC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: HHVXEQMXZUACEW-MRVPVSSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 282.34, ALogP 3.63, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: ZXBLEFSHYJUFTO-SECBINFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.37, ALogP 3.88, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1
InChIKey: BVHLGUBWXQMYKF-MRVPVSSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.37, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)OCCCl)c1nc2ccc(F)cc2s1
InChIKey: QFJHCNXZSUTTHE-SSDOTTSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.76, ALogP 3.46, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)OCCBr)c1nc2ccc(F)cc2s1
InChIKey: LXBJXSFJGTYTOF-SSDOTTSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 347.21, ALogP 3.62, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)OCCCCl)c1nc2ccc(F)cc2s1
InChIKey: VCDUPEDJKCRPEL-MRVPVSSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 80520 nM (pChEMBL 4.090000152587891)
Descriptors: MW 316.79, ALogP 3.85, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1nc2ccc(F)cc2s1
InChIKey: UFQJJHFCVICJPI-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 371.65, ALogP 4.59, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)OCC(F)(F)Cl)c1nc2ccc(F)cc2s1
InChIKey: IKVMLYXGYADGPQ-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.74, ALogP 4.05, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)OCC(F)(F)F)c1nc2ccc(F)cc2s1
InChIKey: FOUJLEITMLMAHR-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 40510 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.28, ALogP 3.78, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)OCC(F)(F)C(F)F)c1nc2ccc(F)cc2s1
InChIKey: RYNWZJBUTQJPDY-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.3, ALogP 4.12, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nc2ccc(F)cc2s1
InChIKey: MXXKOVMTQAAENN-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 81920 nM (pChEMBL 4.090000152587891)
Descriptors: MW 422.3, ALogP 5.06, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: SKRBBEFRLDTGGF-MRVPVSSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 56210 nM (pChEMBL 4.25)
Descriptors: MW 298.34, ALogP 2.87, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): O=C1COc2ccccc2C2CC(c3ccccc3)=NN12
InChIKey: TUJYTEWDFVGQRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.31, ALogP 2.76, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CC(C)c1ccc(C2=NN3C(=O)COc4ccccc4C3C2)cc1
InChIKey: KZTJALVSTXIXFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 3522 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.39, ALogP 3.88, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): O=C1COc2ccccc2C2CC(c3ccc(Cl)cc3)=NN12
InChIKey: CJFLNNBAKCHGQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 53260 nM (pChEMBL 4.269999980926514)
Descriptors: MW 312.76, ALogP 3.41, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCCCNC(=O)c1sc2nc(OC)c(Cl)c(C)c2c1N
InChIKey: SEMLQGWQAWFFEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.84, ALogP 3.38, HBA 5, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): CCNC(=O)c1sc2nc(OC)c(Cl)c(C)c2c1N
InChIKey: KTWKMFAYMHUAEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 299.78, ALogP 2.6, HBA 5, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1I
InChIKey: JWCYXNATLFXXBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 403.25, ALogP 2.69, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Br
InChIKey: IPGCSWCSFVWPOK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.25, ALogP 2.85, HBA 5, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): CCCCOc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: JEWRUDQQDKUXPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 353.88, ALogP 3.91, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): CCOc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: PPKMGBBMCBGCDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.82, ALogP 3.13, HBA 5, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from wild-type human mAChR2 expressed in Flp-in-CHO cell membranes in presence of mAChR2 agonist xanomeline after 90 mins by scintillation counting analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.79, ALogP 2.74, HBA 5, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): O=c1ccoc2cc(OCc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: GXZLXULJRFVORJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 27.82 nM (pChEMBL 7.559999942779541)
Descriptors: MW 320.27, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=C1CCc2ccc(OCc3ccc(Br)cc3)cc2N1
InChIKey: PHHIHQYNWVIURP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2C)cc1
InChIKey: KZVLLUQPERUMCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 240.3, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(C)c2)cc1
InChIKey: YGHXJHBIGWIVNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 240.3, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: OEUSEPWRDYIVPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 240.3, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2[N+](=O)[O-])cc1
InChIKey: FSCDEMOJMGKWTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: COWPVELYFBSBNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GUBOWULDVFKCRF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: IQSMXHGDCPRCDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: MZKVEEAJHDPMIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: MQJDMMIBGFVIDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)cc2F)cc1
InChIKey: XKYBANCIZAYIRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 262.25, ALogP 3.75, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)c(F)c2)cc1
InChIKey: WDIGCXSLMCUGGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.25, ALogP 3.75, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCc2cc(F)c(F)c(F)c2)cc1
InChIKey: HQPGAEJFGCZSDN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.24, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: ZQPMKDLVFWDXRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: ZOVUQNNOBWTRAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: FSWVMYKVMVKHDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: CTKVMELLSYGECB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 294.27, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: IMLFCPSUBWAMBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.27, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.78