lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-SQQLFYIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIKey: VKOZMRDIOZTBHG-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)C1.Cl
InChIKey: HWFFVVLUGHDJCD-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(C(F)(F)F)cc2)C1.Cl
InChIKey: HWFFVVLUGHDJCD-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl
InChIKey: ROOFHYUHTFZNGA-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Br)cc2)C1.Cl
InChIKey: ROOFHYUHTFZNGA-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(F)cc2)C1.Cl
InChIKey: IICRMIVKDQNPPS-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(F)cc2)C1.Cl
InChIKey: IICRMIVKDQNPPS-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc([N+](=O)[O-])c2)C1.Cl
InChIKey: CTWRZGZBPQHOAG-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc([N+](=O)[O-])c2)C1.Cl
InChIKey: CTWRZGZBPQHOAG-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: XWPWHVHDNISFTB-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: XWPWHVHDNISFTB-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Br)c2)C1.Cl
InChIKey: KPIJYIQXRITGPQ-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Br)c2)C1.Cl
InChIKey: KPIJYIQXRITGPQ-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Cl)c2)C1.Cl
InChIKey: JSPLIYKYPDEKRF-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1.Cl
InChIKey: JSPLIYKYPDEKRF-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(F)c2)C1.Cl
InChIKey: LKOFCLAUSCRRSE-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(F)c2)C1.Cl
InChIKey: LKOFCLAUSCRRSE-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-WMZOPIPTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-OVAHNPOGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(-c3ccccc3)c2)C1.Cl
InChIKey: HOAKRAGPAPUBMD-XYOGLKKJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 327.47, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(-c3ccccc3)c2)C1.Cl
InChIKey: HOAKRAGPAPUBMD-NOURSWRJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.47, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Cl)C1.Cl
InChIKey: HZEWBMLAXFVPPT-SQQLFYIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Cl)C1.Cl
InChIKey: HZEWBMLAXFVPPT-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@@H](N(C)C)Cc2ccccc21.Cl
InChIKey: IAHPKAZXFMDCHW-QSVLQNJRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1[C@H]1C[C@H](N(C)C)Cc2ccccc21.Cl
InChIKey: IAHPKAZXFMDCHW-LJLRIERRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: RUVISHZXAUOOOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: CIIRXWOHVIWRJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.52, ALogP 4.76, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: DUJNRMQGCRHZIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.45, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: QCNWBOUREJBNJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.48, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: RTOUSXFIIKSLTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.51, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: NPXDZOVIQVCIJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 370.88, ALogP 4.24, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: CUSLOPYXRUYXIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.91, ALogP 4.63, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: PHWSEVOLBYBKTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 398.93, ALogP 5.02, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: FXGIWLPZNBGQGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.96, ALogP 5.41, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cells
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.44, ALogP 4.33, HBA 4, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CCOc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: OPUUTKNZIZBSCJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 30 mins by HPLC analysis
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.3, ALogP 3.02, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccccc3)ccc2O1
InChIKey: WIGIVTXBEGFBFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 258.3, ALogP 3.05, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GHIJFCZGLTYXIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 272.33, ALogP 3.35, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: KJQMIFUJENBKJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 272.33, ALogP 3.35, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIKey: NCGKAGMVBQXLKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 276.29, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc(F)c3)ccc2O1
InChIKey: PFNBSTGWLHZTHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 276.29, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: FMINPLASJPAMDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 288.32, ALogP 3.06, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: SFIKCLMJXVFOCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 316.38, ALogP 3.83, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIKey: YXRGHVLDANHSPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 342.29, ALogP 3.95, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: VDNMSHYSRMVJFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 314.41, ALogP 4.34, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: OJUIXQIMWKZGGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 326.3, ALogP 4.07, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIKey: FQHGEPUFTBCJNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 326.3, ALogP 4.07, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: ZJZJXWQUQRLVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.33, ALogP 2.83, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2O1
InChIKey: DXUTYRZDAOPTCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 327.19, ALogP 4.35, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)ccc1OCC(=O)O
InChIKey: HFNKXIFLASISIY-MODSEPLJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: Ki = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.46, ALogP 3.37, HBA 8, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ILKGEOVHANZEFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 201.25, ALogP 0.73, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): CCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GWLVKQMJYAXAFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 215.27, ALogP 1.12, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): C=CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: OYORSBMGLVESSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 213.26, ALogP 0.9, HBA 3, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): C#CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BWZTYHANPJYDDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 211.24, ALogP 0.35, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AXTWZRIPELRWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 263.32, ALogP 1.91, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: NPOOGORKMVRNHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 281.31, ALogP 2.05, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FDNFXQNJWCRLJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.27, ALogP 2.61, HBA 3, HBD 1, PSA 69.39, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: CTOJDCKSBKGPMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.21, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JVASHKXODRIAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 308.31, ALogP 1.82, HBA 5, HBD 1, PSA 112.53, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: KCOWYSBKBBTXJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 277.34, ALogP 1.96, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIKey: NTWRVCBMENIWMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 287.34, ALogP 1.76, HBA 3, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(c2ccccc2)c2ccccc2)cc1
InChIKey: SQRBDZHKOWRCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.44, ALogP 3.54, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
InChIKey: WAKMPLDWYRISBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 286.35, ALogP 0.05, HBA 5, HBD 1, PSA 81.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: NKRUDBUTVFONMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 320.39, ALogP 2.52, HBA 5, HBD 1, PSA 82.28, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCC#Cc3ccccc3)cc2s1
InChIKey: HSDWUTHWFCNZSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 344.42, ALogP 2.37, HBA 5, HBD 1, PSA 82.28, QED 0.74
Compound (SMILES): C#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1
InChIKey: BBQOSXJFQHQFIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 248.31, ALogP 0.41, HBA 3, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(F)(F)F
InChIKey: AHOWPOTYALGCNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 294.25, ALogP 0.79, HBA 3, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: LQAREGHVTIHGAM-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.62, ALogP 6.54, HBA 5, HBD 2, PSA 97.99, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: BELFRIBEBKMJRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 290.34, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: SWJJWJLTFFSLLV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
InChIKey: PGPNFRLJMDWYPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 308.33, ALogP 1.4, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2)cc1
InChIKey: HDQXAFQPYXHOLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 322.36, ALogP 1.45, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: GPPIPJHLOJHQQU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 294.31, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PIDIMIVLSCDEIN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 91870 nM (pChEMBL 4.039999961853027)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNYFCUFOECQFGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 340.43, ALogP 1.12, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LRSKIZXPPAUVOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: WZNHYKMKYGTCAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FTVOUBSCXARJAK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.37, ALogP 3.19, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1
InChIKey: RPLQEGGEFLZVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 448.37, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(N3CCc4ccccc4C3)sc2Cl)cc1
InChIKey: SMUDPLMWQILIOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 5192 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.94, ALogP 4.5, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc2c(c3ccccc13)OC1(N3CCOCC3)CCCCC21)c1ccccc1
InChIKey: HFLXQNRSNZOBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 33870 nM (pChEMBL 4.46999979019165)
Descriptors: MW 464.59, ALogP 4.72, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=c2ccccc2=C1c1c[nH]c2ccccc12
InChIKey: WRBAVGAVJBAXBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 26540 nM (pChEMBL 4.579999923706055)
Descriptors: MW 404.47, ALogP 2.95, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: PHEPNHJLUOMPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 6836 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.57, ALogP 6.05, HBA 5, HBD 1, PSA 73.05, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12
InChIKey: GQPBLJYFQIORFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 31530 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 4.93, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3CCC1
InChIKey: IWUMSIWXCHHAQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.32, ALogP 5.3, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\CCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIKey: NUBIAMYIRQBKRF-RELWKKBWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 387.89, ALogP 4.15, HBA 3, HBD 2, PSA 74.32, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1
InChIKey: PJAXTFKONQLGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 18130 nM (pChEMBL 4.739999771118164)
Descriptors: MW 394.88, ALogP 5.36, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)n[nH]1
InChIKey: KFYFVBNCJNHWJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 387.49, ALogP 3.18, HBA 5, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1
InChIKey: XQDBHEUHZJUZOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 28980 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.88, ALogP 4.93, HBA 4, HBD 0, PSA 51.54, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1
InChIKey: YRFAUKQXLFFGPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 408.91, ALogP 5.77, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1
InChIKey: KOIHILUUMUOCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 14960 nM (pChEMBL 4.829999923706055)
Descriptors: MW 429.93, ALogP 3.42, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1
InChIKey: SJMSRWIGJKIMDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 31010 nM (pChEMBL 4.510000228881836)
Descriptors: MW 457.98, ALogP 6.46, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChIKey: KSGSHARFJZGTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 5264 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.85, ALogP 2.82, HBA 5, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIKey: ISQKXWHWYRBJMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.86, ALogP 5.51, HBA 3, HBD 0, PSA 42.31, QED 0.42
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
InChIKey: OSIAQFSEAYCSKV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CCn1c(NC(C)C)nc2ccsc2c1=O
InChIKey: IOVYDCDLLPOVTN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 237.33, ALogP 2.3, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
InChIKey: NLFMMOQCAASWGC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.53, ALogP 3.32, HBA 7, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ncccc4C)C3)csc2c1=O
InChIKey: JUDJZYCORAYMNM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3)c[nH]2)c1
InChIKey: FEJKACPKVXNBAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.58, ALogP 5.89, HBA 5, HBD 4, PSA 109.04, QED 0.16
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C)c[nH]2)c1
InChIKey: PJNZMRYWHMYPCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3cccc(C)c3)c[nH]2)c1
InChIKey: AZLUTOKPLNIYBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccc(C)cc3)c[nH]2)c1
InChIKey: QJTUFIIFXFYXOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3OC)c[nH]2)c1
InChIKey: HFACJDQFDDGCJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3cccc(OC)c3)c[nH]2)c1
InChIKey: PAIXTATZDODEGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccc(OC)cc3)c[nH]2)c1
InChIKey: BZYZTUXUOMHBTB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(C)=O)c[nH]2)c1
InChIKey: TUTCLMQSHVOKFK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 529.62, ALogP 6.09, HBA 6, HBD 4, PSA 126.11, QED 0.11
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)OC)c[nH]2)c1
InChIKey: JOLDEZJJHVPLPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 545.62, ALogP 5.67, HBA 7, HBD 4, PSA 135.34, QED 0.11
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)O)c[nH]2)c1
InChIKey: LREYZDGPSAFBCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 531.59, ALogP 5.59, HBA 6, HBD 5, PSA 146.34, QED 0.13
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(N)=O)c[nH]2)c1
InChIKey: KAQSSNYVMPKBOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 530.6, ALogP 4.99, HBA 6, HBD 5, PSA 152.13, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: UBRHIGGSOKDXRB-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 overexpressed in CHO-k1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 467.5, ALogP 4.67, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: OSBWPDIMEMXMDN-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 overexpressed in CHO-k1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.47, ALogP 4.66, HBA 5, HBD 2, PSA 93.45, QED 0.55