lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIKey: RYCBSFIKWACFBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.07, ALogP 5.04, HBA 8, HBD 1, PSA 88.83, QED 0.37
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNCC3)c2n1
InChIKey: GMQHFTHVKUIAEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.01, ALogP 4.31, HBA 8, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: QEFLWXKYNFVJSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.97, ALogP 4.05, HBA 8, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: PJYRMGKJLXENCU-IRJFHVNHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 504.04, ALogP 4.83, HBA 8, HBD 2, PSA 111.61, QED 0.39
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: PKIRBWTZDHRUJE-XGAFWQRZSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 503.05, ALogP 5.43, HBA 7, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: HWHNITBPQIFDQC-RUCARUNLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 490.01, ALogP 4.44, HBA 8, HBD 2, PSA 111.61, QED 0.43
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1
InChIKey: ICNMDSYSAGMRJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.93, ALogP 3.69, HBA 8, HBD 2, PSA 105.82, QED 0.44
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNC(=O)C3)c2n1
InChIKey: GYMFXAFMBGPIFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.99, ALogP 3.84, HBA 8, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1
InChIKey: BSGQVUPHCVNSRM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.96, ALogP 2.91, HBA 9, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: MIKSFVUBHJVZMS-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.98, ALogP 3.01, HBA 10, HBD 2, PSA 130.07, QED 0.4
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](NC)CO3)c2n1
InChIKey: SGTPEULULIFDRG-RXAXNXDRSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.99, ALogP 3.48, HBA 9, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1
InChIKey: UFUJWBLMFIYWJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 519.01, ALogP 3.49, HBA 9, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1
InChIKey: ZVGQZSQDTLALCO-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.98, ALogP 4.77, HBA 7, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): N#Cc1ncccc1Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1
InChIKey: IOWVRIYKSLICNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.46, ALogP 2.52, HBA 10, HBD 2, PSA 138.76, QED 0.5
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 = 794.33 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: Solute carrier family 13 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13183
Assay: Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 2.21, HBA 3, HBD 3, PSA 94.83, QED 0.75
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 = 1584.89 nM (pChEMBL 5.800000190734863)
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 = 316.23 nM (pChEMBL 6.5)
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 in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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 = 3162.28 nM (pChEMBL 5.5)
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 = 199.53 nM (pChEMBL 6.699999809265137)
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 = 125.89 nM (pChEMBL 6.900000095367432)
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 in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 316.23 nM (pChEMBL 6.5)
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), 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 = 3.8 nM (pChEMBL 8.420000076293945)
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), 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 = 3 nM (pChEMBL 8.520000457763672)
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), 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 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), 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 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), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH (4 to 19 residues)-stimulated intracellular calcium mobilization after 24 hrs by fluorometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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), 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 = 950 nM (pChEMBL 6.019999980926514)
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), 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 = 650 nM (pChEMBL 6.190000057220459)
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), 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 = 240 nM (pChEMBL 6.619999885559082)
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), 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 = 110 nM (pChEMBL 6.960000038146973)
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), 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 = 140 nM (pChEMBL 6.849999904632568)
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), 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 = 30 nM (pChEMBL 7.519999980926514)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 2733 nM (pChEMBL 5.559999942779541)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 2969 nM (pChEMBL 5.53000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 1646 nM (pChEMBL 5.78000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 1304 nM (pChEMBL 5.880000114440918)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 6862 nM (pChEMBL 5.159999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 5298 nM (pChEMBL 5.28000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 9167 nM (pChEMBL 5.039999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 1004 nM (pChEMBL 6)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 5570 nM (pChEMBL 5.25)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting
Measurement: IC50 = 9.9 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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 310.48, ALogP 5.69, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: RMFKERKXXQOSAV-ZCFIWIBFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 90320 nM (pChEMBL 4.039999961853027)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 20110 nM (pChEMBL 4.699999809265137)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 34610 nM (pChEMBL 4.460000038146973)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 40940 nM (pChEMBL 4.389999866485596)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 32710 nM (pChEMBL 4.489999771118164)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 40210 nM (pChEMBL 4.400000095367432)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 23090 nM (pChEMBL 4.639999866485596)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 41190 nM (pChEMBL 4.380000114440918)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 38380 nM (pChEMBL 4.420000076293945)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 38810 nM (pChEMBL 4.409999847412109)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 25620 nM (pChEMBL 4.590000152587891)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 63420 nM (pChEMBL 4.199999809265137)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 74510 nM (pChEMBL 4.130000114440918)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by spectrophotometric-based Ellman's method
Measurement: IC50 = 66330 nM (pChEMBL 4.179999828338623)
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] 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 = 2878 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.31, ALogP 2.76, HBA 3, HBD 0, PSA 41.9, QED 0.8
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 = 3200 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 = 4300 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 = 1700 nM (pChEMBL 5.769999980926514)
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 = 520 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 = 2700 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 = 200 nM (pChEMBL 6.699999809265137)
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 acetylcholine after 90 mins by scintillation counting analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: COWPVELYFBSBNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
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 recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 15.48 nM (pChEMBL 7.809999942779541)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)c(F)c2)cc1
InChIKey: WDIGCXSLMCUGGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 262.25, ALogP 3.75, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: ZQPMKDLVFWDXRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.27, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: SZFKMDZIDGMOBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: UQTBIVLRMFWATO-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: GSPANHMBPVYNMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 305.17, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CC(=O)c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: UANLEEXTAPHAJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(F)(F)F)c(Cl)s3)CC2)C1
InChIKey: BVIJCXFDGHSEMW-LLVKDONJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 482.96, ALogP 2.56, HBA 6, HBD 2, PSA 80.81, QED 0.68
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(OC)nc4)CC3)cc21
InChIKey: WPKGENDWZBWSCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.46, ALogP 2.22, HBA 7, HBD 1, PSA 104.97, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccnc4Cl)CC3)cc21
InChIKey: YFPGPJWFJFJKRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 458.88, ALogP 2.87, HBA 6, HBD 1, PSA 95.74, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cn1
InChIKey: ZBTGDQJERMIKST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.47, ALogP 2.54, HBA 7, HBD 1, PSA 104.97, QED 0.62
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccnc4Cl)CC3)c(F)cc2c1=O
InChIKey: XZRGNFBQKATYLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.89, ALogP 3.18, HBA 6, HBD 1, PSA 95.74, QED 0.59
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)c(F)cc2c1=O
InChIKey: IDUQWBMGIBGNKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.9, ALogP 3.5, HBA 6, HBD 2, PSA 103.08, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(O)c1
InChIKey: MSWTXGMZPIASCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.48, ALogP 2.85, HBA 7, HBD 2, PSA 112.31, QED 0.58
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)CC3)c(F)cc2c1=O
InChIKey: XSDDRFBWIFPBGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 541.45, ALogP 2.66, HBA 10, HBD 2, PSA 189.36, QED 0.35
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)c(F)cc2c1=O
InChIKey: AMHVDPQRVZLYBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 530.35, ALogP 3.6, HBA 6, HBD 2, PSA 103.08, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3nc(C4CC4)c(C)n3c2)c(=O)cc1OCc1ccc(Cl)cc1
InChIKey: KMILLQAPTCJKSV-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.91, ALogP 5.21, HBA 5, HBD 0, PSA 48.53, QED 0.45
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc4c(c3=O)CCC(c3ccc(Cl)cc3)O4)cn12
InChIKey: VXIZWVWATYEQCA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.92, ALogP 5.39, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc4oc(-c5ccc(Cl)cc5)cc4c3=O)cn12
InChIKey: FBRSISPMXWGFQN-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.88, ALogP 5.74, HBA 5, HBD 0, PSA 52.44, QED 0.38
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Br)cc4)cc3=O)cn12
InChIKey: CLSPCTXAOINBRJ-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 450.34, ALogP 5.01, HBA 5, HBD 0, PSA 48.53, QED 0.43
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(C)C)cc4)cc3=O)cn12
InChIKey: GDZWHMKDWTYIGC-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.52, ALogP 5.37, HBA 5, HBD 0, PSA 48.53, QED 0.43