lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
InChIKey: WVYMEHMNEMRCEL-SFVWPUANSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Binding affinity to human recombinant GST-PRMT1 expressed Escherichia coli BL21 by SPR assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-XUVXKRRUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-AABGKKOBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS radioligand using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-NFQNBQCWSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-SXWPHCFWSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-HWAJWLCKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-CCXMUWKTSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-ZCNNSNEGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-HSALFYBXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-TUFLPTIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 0.822 nM (pChEMBL 9.09000015258789)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): CSc1cccc2c1C(=O)N1CCNCC21
InChIKey: OUSYFWWSFRQVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 234.32, ALogP 1.51, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-WIPQRNIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-GPJHCHHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-BURNTYAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): O=C1c2c(O)cccc2C2CNCCN12
InChIKey: NROXZHMZQQOHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 204.23, ALogP 0.49, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): NC(=O)[C@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-HOJIFOFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): NC(=O)[C@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-KLGXLVMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)N1CCNCC21
InChIKey: OGYGHKGXCTYKEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 246.31, ALogP 1.57, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NC(=O)[C@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-AFXVXQJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): O=C1c2ccccc2C2CNCCN12
InChIKey: MHUTWQRLKOUUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 0.79, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C2CNCCN12
InChIKey: MYJCTHLPBPJBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)N1CCNCC21
InChIKey: AGESLMCHEVXSAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 218.26, ALogP 0.8, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C1c2c(OC(F)(F)F)cccc2C2CNCCN12
InChIKey: QCDPKPGZFATVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 272.23, ALogP 1.69, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-ODCKOUNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain delta opioid receptor
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): O=C1c2c(F)cccc2C2CNCCN12
InChIKey: JKMFEDKMWLQCNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.22, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1c2c(Cl)cccc2C2CNCCN12
InChIKey: QFNLHHFCTDZQJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 222.67, ALogP 1.44, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNCC21
InChIKey: HFARURMVYRLLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 0.66, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: KLRMJWTUNWLVEF-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 270.25, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: AZBGLEQDAYJKBP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 284.28, ALogP 2.37, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NVEZXQPMVSTLDV-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 298.31, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AVTOZWUEVSSUNP-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.42, ALogP -0.44, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): CCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: UDGYHMBUODQQEI-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.34, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: XZWBTHWEZHVQCP-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 298.31, ALogP 2.93, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: CADIZNXZPSVKJP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.26, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ONKUERGTTKQFGY-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.41, ALogP -0.3, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): O=C1c2c(cc(C3CC3)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: SZJSOYXYBMPMRH-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 296.29, ALogP 2.68, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1
InChIKey: WJKVURGGNRPOQA-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.32, ALogP 2.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIKey: ACEFOQMQINFMRW-DYCFVMESSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein by fluorogenic assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.97, ALogP 1.14, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane incubated for 60 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): CN1CCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIKey: QSBTVNVZICWCIZ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 270.25, ALogP 2.15, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1(C)CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: GMURJUIWIJZOLD-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: NVKCCPZQJAJISN-CPCISQLKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: IAQXADIYISFYCJ-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: VVIBXDVSPAHSLA-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 236.7, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: JGSLSPNOXHERQP-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: YRPQBHKMSHZJOE-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C1c2c(C(F)(F)F)ccc(Cl)c2[C@@H]2CNCCN12
InChIKey: JYQPQWBAHAQSSY-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 290.67, ALogP 2.46, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1c2c(ccc(Cl)c2Cl)[C@@H]2CNCCN12
InChIKey: LGWMDPQPQYEPII-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 257.12, ALogP 2.09, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIKey: JGMDYLOFCDBBNK-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1ccc2c(c1OC)C(=O)N1CCNC[C@@H]21
InChIKey: ZWKILPBYPRWWLP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cc2c(cc1Cl)[C@@H]1CNCCN1C2=O
InChIKey: NBIPHDGFUDLWID-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1cc2c(cc1OC)C(=O)N1CCNC[C@@H]21
InChIKey: SWFBKPFOAKNIHM-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: CEPPEHPITSSEAI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: YMMIJLPGZMHLGI-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: MYYKMRQUGDDSHS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.41, ALogP -1.04, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): COc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: JCBSTVSERURFTA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.25, ALogP 1.81, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: TZKSZKXRXZYQGH-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 300.28, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 2
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIKey: ZTAZUCRXCRXNSU-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.36, ALogP -0.46, HBA 8, HBD 3, PSA 144.62, QED 0.64
Compound (SMILES): CC1(c2cccc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: VMKNMLFSCDCNTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 297.1, ALogP 2.23, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC1(c2csc(Cl)c2)OC(C(=O)O)=CC1=O
InChIKey: JPZPZVVRVYTIHX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 258.68, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(c2csc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: WJDLYZAOTHNUJX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 303.13, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1cc(C2(C)OC(C(=O)O)=CC2=O)cs1
InChIKey: NNWGOUJBCKZULC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: XYIQIBWIEGCVQY-RWHUQTJRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.49, ALogP 5.75, HBA 5, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: NTWJEOHBQZOSKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: FQNRAIQUCSDYQF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.45, ALogP 2.4, HBA 5, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35811
Assay: Antagonist activity at rat P2Y4 transfected in xenopus oocyte cell
Measurement: EC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: SVNVSTDRFRAKND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1
InChIKey: MZTFCUSRGDDALU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZXRJQUVTVUVZRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.76, ALogP 5.57, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(Cl)c2F)(C(=O)N2CCOCC2)CC1
InChIKey: YUFQMZCSIOBQBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.99, ALogP 2.03, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: YCYMPOZYBIQGNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)c(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: XNFMTXLXXPJFKM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.44, ALogP 2.54, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: PWGWTYGIDUNELV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.01, ALogP 1.75, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCC2)C2CC2)cc1Cl
InChIKey: RMFVUUNCYRECJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIKey: XLNHYIWMMCYKBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: YKQHBKKDQMAMNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.29, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl
InChIKey: WOEHKTBKVZANJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 999 nM (pChEMBL 6)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CC3CC2CN(Cc2ccccc2)C3)cc1Cl
InChIKey: KTVCMHBTZGVJNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCCN(Cc3ccccc3)CCC2)cc1Cl
InChIKey: KBTSJKVYWPZTCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.33, ALogP 4.31, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCCC2)C2CC2)cc1Cl
InChIKey: QEQGDIDGXMCVHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.26, ALogP 4.51, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: WKSREMNMLHZFGS-BJHJDKERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.32, ALogP 4.3, HBA 4, HBD 1, PSA 72.63, QED 0.59
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCc3ccccc3)CC2)cc1Cl
InChIKey: JFHKVGDMKYWULR-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 5.06, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC3CCCCC3)CC2)cc1Cl
InChIKey: OLMCJWZDIBDVMD-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.45, ALogP 5.44, HBA 3, HBD 2, PSA 75.43, QED 0.55
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: DAEAJVPMQNJONR-XBXGTLAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.37, ALogP 3.37, HBA 5, HBD 1, PSA 92.94, QED 0.52
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC(=O)O)CC2)cc1Cl
InChIKey: PIVHVYCTSLIOPL-KLPPZKSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.32, ALogP 2.94, HBA 4, HBD 3, PSA 112.73, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: AEMKILACVICPQY-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.37, ALogP 4.36, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: WXXRNZHKHFPXPP-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccccc43)cc1C2
InChIKey: CGVMXRNLZJBUJV-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.41, ALogP 0.99, HBA 5, HBD 3, PSA 116.3, QED 0.56
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: XGRHLBPSNKYHEK-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 505.59, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: REVBKPSDCXGBNR-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.46, QED 0.81
Compound (SMILES): CCOC(=O)CN1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: KVZJRHSMJYVALC-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 2.67, HBA 5, HBD 1, PSA 75.87, QED 0.63
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIKey: YBLQVVARSOXHTM-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.59, ALogP 2.94, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
InChIKey: BZGALMKCNIYKHV-AREMUKBSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.5, ALogP 1.84, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): COc1ccccc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: MCGVBZPHMZCELG-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.33, ALogP 4.32, HBA 4, HBD 1, PSA 58.8, QED 0.77