lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: DVWNCKDRLHFAJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 564.62, ALogP 4.87, HBA 6, HBD 3, PSA 116.14, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: XLNAKVIGXUYWTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 614.7, ALogP 4.33, HBA 7, HBD 2, PSA 124.42, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: ZLROJEURFKECAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 585.66, ALogP 4.49, HBA 7, HBD 2, PSA 121.18, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
InChIKey: GJESDBCLIUWDLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.63, ALogP 4.93, HBA 7, HBD 2, PSA 96.27, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCN(c5ncccn5)CC4)cc23)c1CO
InChIKey: NAOLEVWKCPGVOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 585.64, ALogP 5.52, HBA 8, HBD 2, PSA 112.82, QED 0.26
Compound (SMILES): CN(C)C(=O)N1CCC(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: OWKKEYQNGTWCAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 580.66, ALogP 5.3, HBA 6, HBD 2, PSA 107.35, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3n2C)CC1
InChIKey: ZFYVRWXPNSKNJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 592.68, ALogP 5.22, HBA 7, HBD 1, PSA 96.49, QED 0.3
Compound (SMILES): CC(CCN1CCOCC1)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXKSMVQSCWXLCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.52, ALogP 3.08, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-CVLQQERVSA-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 = 650 nM (pChEMBL 6.190000057220459)
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 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 = 4100 nM (pChEMBL 5.389999866485596)
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 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 = 4100 nM (pChEMBL 5.389999866485596)
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 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 = 540 nM (pChEMBL 6.269999980926514)
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 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 = 250 nM (pChEMBL 6.599999904632568)
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 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 = 210 nM (pChEMBL 6.679999828338623)
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 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 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 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 = 300 nM (pChEMBL 6.519999980926514)
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](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-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 = 80 nM (pChEMBL 7.099999904632568)
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 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 = 400 nM (pChEMBL 6.400000095367432)
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 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 = 66 nM (pChEMBL 7.179999828338623)
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 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 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 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 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 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 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 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 = 230 nM (pChEMBL 6.639999866485596)
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 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 = 4 nM (pChEMBL 8.399999618530273)
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 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 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 170 nM (pChEMBL 6.769999980926514)
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 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 = 43 nM (pChEMBL 7.369999885559082)
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 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 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 430 nM (pChEMBL 6.369999885559082)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: JOVHIYWGUGLROM-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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.44, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: HEVMIUCYAPYOGI-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 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: RUVISHZXAUOOOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.52, ALogP 4.76, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: VRUXWXIOFPJXNW-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.43, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: DUJNRMQGCRHZIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 4678 nM (pChEMBL 5.329999923706055)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 5826 nM (pChEMBL 5.239999771118164)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 2435 nM (pChEMBL 5.610000133514404)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.96, ALogP 5.41, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1Cc1ccc(CNCc2ccccc2F)cc1
InChIKey: PJKXOYHAJIICBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 2899 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.42, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1Cc1ccc(CNCc2cccc(Cl)c2)cc1
InChIKey: DIZBUSBOYYZPAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 390.87, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1
InChIKey: WVYHFPSGWCCXMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.65, ALogP 5.06, HBA 8, HBD 1, PSA 92.7, QED 0.4
Compound (SMILES): CN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1
InChIKey: YENMFPGGDSCGGT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.52, ALogP 4.54, HBA 6, HBD 1, PSA 74.24, QED 0.58
Compound (SMILES): CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIKey: DZAVNSDHPJBMQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.47, ALogP 3.74, HBA 6, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIKey: XWDNKEHWOTTWBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.39, ALogP 4, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIKey: QWXKBTBMVIBWPV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.52, ALogP 4.02, HBA 7, HBD 0, PSA 73.14, QED 0.34
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(F)c4)ccc3=O)c2)nc1
InChIKey: DNECYDMFUWXITK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 459.53, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccnc4)ccc3=O)c2)nc1
InChIKey: UTRKTKXZUOHEGE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 3.14, HBA 8, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): COc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)n2)c1
InChIKey: RTKBHBAMZLAVKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 471.56, ALogP 3.75, HBA 8, HBD 0, PSA 82.37, QED 0.33
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIKey: PPCTYYSLBWDGHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 466.55, ALogP 3.62, HBA 8, HBD 0, PSA 96.93, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)c1
InChIKey: QWPIOCUTERMEOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.56, ALogP 3, HBA 9, HBD 0, PSA 106.16, QED 0.37
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Activity (Flashplate® Method): The test plates used are 96-well Flashplate® microtitre plates from Perkin Elmer (Cat. No. SMP200). The components of the kinase reaction described below are pipetted into the assay plate. The Met kinase and the substrate poly Ala-Glu-Lys-Tyr, (pAGLT, 6:2:5:1), are incubated for 3 hrs at room temperature with radioactively labelled 33P-ATP in the presence and absence of test substances in a total volume of 100 μl. The reaction is terminated using 150 μl of a 60 mM EDTA solution. After incubation for a further 30 min at room temperature, the supernatants are filtered off with suction, and the wells are washed three times with 200 μl of 0.9% NaCl solution each time. The measurement of the bound radioactivity is carried out by means of a scintillation measuring instrument (Topcount NXT, Perkin-Elmer).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: LZDXESWSPLDXKU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.86, ALogP 6.36, HBA 3, HBD 0, PSA 42.43, QED 0.42
Compound (SMILES): O=C(ON1C(=O)CCC1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: SNPCNFLWPHRRKC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 451.91, ALogP 3.93, HBA 5, HBD 0, PSA 79.81, QED 0.61
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
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 60 mins by HPLC analysis
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1785 nM (pChEMBL 5.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 294.25, ALogP 0.79, HBA 3, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccccc1Cl
InChIKey: OXTKTKRROJMWMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.34, ALogP 6.1, HBA 4, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIKey: YNADFDNITQRNNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.89, ALogP 5.59, HBA 4, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1cccc(F)c1
InChIKey: IUDLBUROBPTJIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.89, ALogP 5.59, HBA 4, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccccc1F
InChIKey: IMORFWCAAVTZJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.89, ALogP 5.59, HBA 4, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)sc3ncccc23)cc1
InChIKey: CVIMEWTXMHZUHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.92, ALogP 5.76, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(Cl)c2)c1
InChIKey: QHEAJAGZCKDPHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 410.91, ALogP 5.32, HBA 5, HBD 0, PSA 70.82, QED 0.46
Compound (SMILES): Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1
InChIKey: TWQUNWSWEIYZEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.49, ALogP 4.98, HBA 5, HBD 0, PSA 70.82, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1
InChIKey: KXCMWSGGDUAUNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.47, ALogP 4.54, HBA 6, HBD 0, PSA 94.61, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(Cl)c2)c1
InChIKey: KEAHDNXASYOZDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.9, ALogP 5.46, HBA 5, HBD 0, PSA 70.82, QED 0.43
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)c1
InChIKey: GEDSUQFEACAJCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.44, ALogP 4.95, HBA 5, HBD 0, PSA 70.82, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(F)c2)c1
InChIKey: UEWJAHFWQSXTNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 412.44, ALogP 4.95, HBA 5, HBD 0, PSA 70.82, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccccc2F)c1
InChIKey: IQBXHAPVFAJRMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.44, ALogP 4.95, HBA 5, HBD 0, PSA 70.82, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2cnccc2Cl)c1
InChIKey: ISLMODIOSMKNBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.89, ALogP 4.86, HBA 6, HBD 0, PSA 83.71, QED 0.46
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2cnccc2F)c1
InChIKey: VHDOLRIAKVKAIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 413.43, ALogP 4.34, HBA 6, HBD 0, PSA 83.71, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncc(Cl)cc2c1-c1ccc(Cl)cc1
InChIKey: FICSXZKEPYJDNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.34