lovingscience/chembl-v37-raw-activities huggingface dataset:
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 484.46, ALogP 3.37, HBA 8, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): CSCC1CC(C2=CCCN(C)C2)=NO1
InChIKey: YBKAPRVMMLAXFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 226.34, ALogP 1.76, HBA 4, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): CN1CCC=C(C2=NOC(C#N)C2)C1
InChIKey: GXATUVHDTBQTHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 191.23, ALogP 0.92, HBA 4, HBD 0, PSA 48.62, QED 0.62
Compound (SMILES): CN1CCC=C(C2=NOC(N3CCCC3=O)C2)C1
InChIKey: IIHVKHDHKXEXOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 249.31, ALogP 0.97, HBA 4, HBD 0, PSA 45.14, QED 0.73
Compound (SMILES): CN1CCC=C(C2=NOC(O)C2)C1
InChIKey: PMARAXKBYODQCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 17320 nM (pChEMBL 4.760000228881836)
Descriptors: MW 182.22, ALogP 0.34, HBA 4, HBD 1, PSA 45.06, QED 0.64
Compound (SMILES): CN1CCC=C(c2ccon2)C1
InChIKey: URBUMUJCBDKJGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 164.21, ALogP 1.39, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc(Br)cc1
InChIKey: JQZCYQPWRJDBRE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.3, ALogP 4.92, HBA 3, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: IPNNUMVOPDBBET-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 3142 nM (pChEMBL 5.5)
Descriptors: MW 371.85, ALogP 4.81, HBA 3, HBD 3, PSA 84.22, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc(F)cc1
InChIKey: GPYMRNVMNPRDHN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 355.39, ALogP 4.3, HBA 3, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZUTAXLGGVHEVKO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.4, ALogP 4.07, HBA 5, HBD 3, PSA 127.36, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccccc1
InChIKey: BUXDTSRFPFRDFF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 337.4, ALogP 4.16, HBA 3, HBD 3, PSA 84.22, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
InChIKey: DBIAKDYDOUVVHQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 23950 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.43, ALogP 4.47, HBA 3, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)NCc1ccccc1
InChIKey: HIGYIYKULRKWNM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 351.43, ALogP 3.84, HBA 3, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): CC(C)NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: WDBQVEVGDMUMBD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.39, ALogP 3.04, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Br)cc1
InChIKey: GCKSQUBUSOLFCI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.37, ALogP 5.09, HBA 3, HBD 3, PSA 67.15, QED 0.5
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1
InChIKey: QTPIDEDWRZVQKY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 71420 nM (pChEMBL 4.150000095367432)
Descriptors: MW 387.92, ALogP 4.98, HBA 3, HBD 3, PSA 67.15, QED 0.55
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(F)cc1
InChIKey: YXDSOEPXVJCKBM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 48910 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.46, ALogP 4.46, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZFLHPDLHBYLXTE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 32480 nM (pChEMBL 4.489999771118164)
Descriptors: MW 398.47, ALogP 4.23, HBA 5, HBD 3, PSA 110.29, QED 0.34
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccccc1
InChIKey: YZNFQZMFJZGPRM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 70330 nM (pChEMBL 4.150000095367432)
Descriptors: MW 353.47, ALogP 4.32, HBA 3, HBD 3, PSA 67.15, QED 0.61
Compound (SMILES): Cc1ccc(NC(=S)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
InChIKey: XDCCPDRGJRIYOM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 367.5, ALogP 4.63, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccccc1
InChIKey: MQPGTJRZZDMRLV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.5, ALogP 4, HBA 3, HBD 3, PSA 67.15, QED 0.6
Compound (SMILES): CC(C)NC(=S)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: WNNDBVLAMYYGOU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 319.46, ALogP 3.21, HBA 3, HBD 3, PSA 67.15, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(Cl)cc1
InChIKey: KKZSYPOYYONUJB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.83, ALogP 4.42, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RZRBIQOGXAIONC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.39, ALogP 3.67, HBA 5, HBD 2, PSA 115.33, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc2ccccc12
InChIKey: OFIONYWWEGLEBS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 28550 nM (pChEMBL 4.539999961853027)
Descriptors: MW 372.45, ALogP 4.92, HBA 3, HBD 2, PSA 72.19, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cnccn1
InChIKey: JAULUWGCOXRFSZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 324.37, ALogP 2.56, HBA 5, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: HSVPBOYFJAAXAJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 361.43, ALogP 4.25, HBA 3, HBD 3, PSA 87.98, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RYBURVSSIPKOKH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 17330 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.49, ALogP 5.56, HBA 4, HBD 2, PSA 81.42, QED 0.43
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccccc1
InChIKey: KCZRFLUSSWJMMU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.39, ALogP 3.77, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: DDKWMIMDNNXMCH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 19120 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.32, ALogP 2.47, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: YXDFWXLOESFLJI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 274.35, ALogP 2.86, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: DBOLHGXQGCGQTA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.37, ALogP 3.25, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCC1
InChIKey: LBCZAONBWGZRBF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 42170 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.41, ALogP 3.64, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCCC1
InChIKey: PAPAAUQCXKVTTD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 328.44, ALogP 4.03, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccs1
InChIKey: OKAAXDYJZQVAJA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATPase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.42, ALogP 3.83, HBA 4, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ILKGEOVHANZEFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5675 nM (pChEMBL 5.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2418 nM (pChEMBL 5.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA-1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 294.25, ALogP 0.79, HBA 3, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): Cc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: FOXZPGBYHXQIAK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 382.37, ALogP 3.66, HBA 6, HBD 0, PSA 102.89, QED 0.39
Compound (SMILES): Cc1c(Cc2cccc(N)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: FKQWXAHTXOXSLS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.39, ALogP 3.33, HBA 5, HBD 1, PSA 85.77, QED 0.58
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1
InChIKey: CRPVIDJZMQAHEI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human full length Aurora A by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.41, ALogP 4.38, HBA 3, HBD 2, PSA 77.67, QED 0.5
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1
InChIKey: YZBMHYSRLZDPID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human full length Aurora A by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.86, ALogP 5.04, HBA 3, HBD 2, PSA 77.67, QED 0.44
Compound (SMILES): CN(C(=O)Nc1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1
InChIKey: NKHGEJCOAAXJED-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human full length Aurora A by HTRF assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.43, ALogP 4.77, HBA 3, HBD 3, PSA 89.7, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1cccc(Cl)c1
InChIKey: HRPRRKXOIKANDA-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 = 37 nM (pChEMBL 7.429999828338623)
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-c1ccccc1Cl
InChIKey: OXTKTKRROJMWMP-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 = 172 nM (pChEMBL 6.760000228881836)
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(Cl)c(Cl)c1
InChIKey: GIWDFPWVFCLBGE-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.34
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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-c1ccc(F)cc1F
InChIKey: LKNWJVIZUJOERW-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.88, ALogP 5.73, HBA 4, HBD 0, PSA 47.03, QED 0.42
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.92, ALogP 5.76, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1cnccc1F
InChIKey: WEUXYMXWKBRDHZ-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.88, ALogP 4.98, HBA 5, HBD 0, PSA 59.92, QED 0.48
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.91, ALogP 5.32, HBA 5, HBD 0, PSA 70.82, QED 0.46
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccccc2Cl)c1
InChIKey: XUEYLOBJKBRYAQ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 410.91, ALogP 5.32, HBA 5, HBD 0, PSA 70.82, QED 0.46
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)c1
InChIKey: DAMZLFVOBGJKNH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 394.45, ALogP 4.81, HBA 5, HBD 0, PSA 70.82, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(F)c2)c1
InChIKey: YCLZQJKSBXPABZ-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 394.45, ALogP 4.81, HBA 5, HBD 0, PSA 70.82, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1
InChIKey: QRMGOBYLUOSECK-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.49, ALogP 4.98, HBA 5, HBD 0, PSA 70.82, QED 0.49
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.49, ALogP 4.98, HBA 5, HBD 0, PSA 70.82, QED 0.49
Compound (SMILES): COc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1
InChIKey: WIOHZNZNNDVEGL-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.49, ALogP 4.68, HBA 6, HBD 0, PSA 80.05, 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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 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-c2ccccc2F)c1
InChIKey: IQBXHAPVFAJRMV-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 = 1.5 nM (pChEMBL 8.819999694824219)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.43, ALogP 4.34, HBA 6, HBD 0, PSA 83.71, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccoc2)c1
InChIKey: QNVSIKVDPAWSHM-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 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.41, ALogP 4.4, HBA 6, HBD 0, PSA 83.96, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nccc(F)c2c1-c1ccc(Cl)cc1
InChIKey: NDTJMPCZPOYEBX-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.33, ALogP 6.24, HBA 4, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): Nc1ccnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c12
InChIKey: UYLZLCURAJGGIC-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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 435.36, ALogP 5.69, HBA 5, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): CN(C)c1ccnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c12
InChIKey: UDYQBEVLIONPOR-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.41, ALogP 6.17, HBA 5, HBD 0, PSA 50.27, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncc(F)cc2c1-c1ccc(Cl)cc1
InChIKey: OJQVOPVDMVCQDK-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.33, ALogP 6.24, HBA 4, HBD 0, PSA 47.03, QED 0.38
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: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): Nc1cnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2c1
InChIKey: VMHPUGPSEKZVFA-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.36, ALogP 5.69, HBA 5, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2c1
InChIKey: LGTDUDRRHZTOPR-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 513.45, ALogP 5.47, HBA 6, HBD 1, PSA 93.2, QED 0.38
Compound (SMILES): Nc1cnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3cccc(F)c3)c2c1
InChIKey: RCONMEIWONTARI-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.9, ALogP 5.17, HBA 5, HBD 1, PSA 73.05, QED 0.5
Compound (SMILES): Nc1cnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccccc3F)c2c1
InChIKey: CFASEXMQLSNTDT-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.9, ALogP 5.17, HBA 5, HBD 1, PSA 73.05, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(Cl)cc2)c1
InChIKey: PQGUERKOZSNTJQ-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 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.92, ALogP 4.9, HBA 6, HBD 1, PSA 96.84, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(Cl)c2)c1
InChIKey: HTMGCCBNHBIGON-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 425.92, ALogP 4.9, HBA 6, HBD 1, PSA 96.84, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(F)cc2)c1
InChIKey: QYMTVQBVFHZLOB-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 1, PSA 96.84, QED 0.54
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1
InChIKey: MLHLMXLYDCXXJX-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 1, PSA 96.84, QED 0.54
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccccc2F)c1
InChIKey: DTIOGVFBNMRNFW-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 1, PSA 96.84, QED 0.54
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(Cl)cc2)c1
InChIKey: GITQYBQQLVYLAK-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 443.91, ALogP 5.04, HBA 6, HBD 1, PSA 96.84, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(Cl)c2)c1
InChIKey: IBUQVQMKCYQHFD-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.91, ALogP 5.04, HBA 6, HBD 1, PSA 96.84, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(F)cc2)c1
InChIKey: HKVCGIPZYSCZBH-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 427.46, ALogP 4.53, HBA 6, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1
InChIKey: RNMHRQDNECENMT-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.46, ALogP 4.53, HBA 6, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccccc2F)c1
InChIKey: ZABCDKZHWJTAQM-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.46, ALogP 4.53, HBA 6, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(F)c(F)c2)c1
InChIKey: PFMRCTYAQOWVCZ-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.45, ALogP 4.67, HBA 6, HBD 1, PSA 96.84, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cc(F)cc(F)c2)c1
InChIKey: WIYRLKFAROLZSB-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 445.45, ALogP 4.67, HBA 6, HBD 1, PSA 96.84, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cnccc2Cl)c1
InChIKey: SIEMIPOWYQFRNR-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 444.9, ALogP 4.44, HBA 7, HBD 1, PSA 109.73, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cnccc2F)c1
InChIKey: WQGNEJZKGDKFSF-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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.45, ALogP 3.92, HBA 7, HBD 1, PSA 109.73, QED 0.53
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccncc2Cl)c1
InChIKey: LRUMDFCFGWCOML-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.9, ALogP 4.44, HBA 7, HBD 1, PSA 109.73, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccncc2F)c1
InChIKey: YYLASEMVXCHFMV-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.45, ALogP 3.92, HBA 7, HBD 1, PSA 109.73, QED 0.53
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2c(F)cncc2F)c1
InChIKey: LWMVMTWNMUCRLD-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.44, ALogP 4.06, HBA 7, HBD 1, PSA 109.73, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: CQYXMFSTYRMWPZ-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.33, ALogP 6.24, HBA 4, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nc(Cl)ccc2c1-c1ccc(Cl)cc1
InChIKey: ZKEJXEGNZQQABY-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nc(O)ccc2c1-c1ccc(Cl)cc1
InChIKey: PUGBISHSNDPGSN-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.34, ALogP 5.81, HBA 5, HBD 1, PSA 67.26, QED 0.44
Compound (SMILES): COc1ccc2c(-c3ccc(Cl)cc3)c(S(=O)(=O)c3ccc(Cl)cc3)sc2n1
InChIKey: SJBMMSSMSSWBKR-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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.37, ALogP 6.11, HBA 5, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): Nc1ccc2c(-c3ccc(Cl)cc3)c(S(=O)(=O)c3ccc(Cl)cc3)sc2n1
InChIKey: SQCXCUIINGJFKN-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.36, ALogP 5.69, HBA 5, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: MYCQSKKGXJGMPW-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.9, ALogP 5.46, HBA 5, HBD 0, PSA 70.82, QED 0.41
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3nc(O)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: LGUUZAVWWGRLHH-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.91, ALogP 5.03, HBA 6, HBD 1, PSA 91.05, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(Cl)ccc3c2-c2ccc(F)cc2)c1
InChIKey: IIJJCYMWGUSOFD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.89, ALogP 5.6, HBA 5, HBD 0, PSA 70.82, QED 0.38