lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIKey: DLFDULGVWFEIQL-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.53, ALogP 4.57, HBA 5, HBD 2, PSA 105.75, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: KWXRLWBFVXLLKP-HVCNVCAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.52, ALogP 4.93, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: YLQIKHMQVAPNBW-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.55, ALogP 5.32, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VXJGTBXOTCXIKG-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 470.54, ALogP 5.86, HBA 3, HBD 1, PSA 64.33, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: HUDRNHDOXYDWCB-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.55, ALogP 4.82, HBA 3, HBD 2, PSA 83.63, QED 0.59
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GGXWRFSOCBTDDI-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 502.58, ALogP 5.21, HBA 3, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CNS(C)(=O)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: KVTMYUXPWDQIDC-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 538.63, ALogP 4.49, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VFGFRIGGCSGPDL-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 504.55, ALogP 5.04, HBA 4, HBD 2, PSA 92.86, QED 0.55
Compound (SMILES): CC(=O)NC[C@]1(c2ccccc2)CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: BETHBGQFJVIKOK-URORMMCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 502.58, ALogP 5.08, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: ARBJQRGIOIYLRN-PUUVEUEGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: ZEHMTRACVGXAFW-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: YMVRFHWORXWHNT-MZBJOSPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 503.57, ALogP 4.6, HBA 4, HBD 2, PSA 96.52, QED 0.55
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: XKUMUYGOIJXCQV-XZZVZQAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: YBEVGNPGCWXRME-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: FBUPZUHESVQHAC-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.54, ALogP 4.43, HBA 5, HBD 2, PSA 105.75, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIKey: RJQCXBMQQJZVIC-TZYHBYERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.57, ALogP 4.49, HBA 6, HBD 2, PSA 105.75, QED 0.57
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1)C(C3)C2
InChIKey: AIHUEZKHRMINIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.6, ALogP 1.55, HBA 5, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIKey: ZQLZVPJNENBVOL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.63, ALogP 1.86, HBA 5, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIKey: GBYKIQMJPPNGRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.62, ALogP 1.56, HBA 6, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1cccc(F)c1)C(C3)C2
InChIKey: WTIOFKPQJJIQHC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccc(F)cc1)C(C3)C2
InChIKey: OGOJJFPCRXUUKA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4oc4ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KAMGJNQWHLPIEN-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 417.42, ALogP 2.61, HBA 8, HBD 3, PSA 113.77, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: SMJAMOAYGIVKRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc3[nH]cnc23)c1
InChIKey: KJHDASWFKRBDMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.3, ALogP 1.7, HBA 7, HBD 3, PSA 110.97, QED 0.67
Compound (SMILES): O=C1Nc2ccc(OCc3ccccc3)cc2C1=O
InChIKey: XLEOHANMYAZMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2cc(OCc3ccccc3)ccc2C1=O
InChIKey: SJUHDYWILSOYEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2ccc(CCc3ccccc3)cc2C1=O
InChIKey: FCTQZOHOVPUDAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2cc(CCc3ccccc3)ccc2C1=O
InChIKey: OPKIDFCIZKLJMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: QRQYMVJZIYRTEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2cc(Oc3ccccc3)ccc2C1=O
InChIKey: KJRFDFQYKHLWCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C1=O
InChIKey: SCYQIRIBDBKXGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2C1=O
InChIKey: WBDQMTSHOJHWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O
InChIKey: YDFHXRXYAUFCCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 279.34, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIKey: LLOLEBNEICIPHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 273.68, ALogP 3.27, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Nc1cccc(OCc2ccccc2)c1
InChIKey: IGPFOKFDBICQMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 199.25, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cl.Nc1ccc(CCc2ccccc2)cc1
InChIKey: QJWSMOWGHWIWRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 197.28, ALogP 3.05, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.Nc1cccc(CCc2ccccc2)c1
InChIKey: KTJXNBKEQFOCHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 197.28, ALogP 3.05, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Nc1cccc(-c2ccccc2)c1
InChIKey: MUNOBADFTHUUFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cl.Nc1ccc(CCCCc2ccccc2)cc1
InChIKey: ZDMAXCAKCZTTTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.34, ALogP 3.83, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Nc1cccc(/C=C/c2ccccc2)c1
InChIKey: STNDIHAVRCIBCC-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CC(C)CCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: SKHUMRSIWUJZLG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.49, ALogP 4.01, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: WSZXJGMRKVWQMQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.47, ALogP 3.62, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCC2CCCCC2)cc1
InChIKey: RRJOKUJDATUVCA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.53, ALogP 4.54, HBA 3, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): CCCCCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: JTQATWGVTYJOFY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.49, ALogP 4.15, HBA 3, HBD 2, PSA 58.36, QED 0.7
Compound (SMILES): CC(C)(C)CCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: RDLWAHGUMRAINK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 365.52, ALogP 4.4, HBA 3, HBD 2, PSA 58.36, QED 0.75
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1
InChIKey: MHMZXSWPNPTRJO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCc2cccs2)cc1
InChIKey: UEJHOGALMBEICD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.54, ALogP 4.26, HBA 4, HBD 2, PSA 58.36, QED 0.59
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCc2cccc(F)c2)cc1
InChIKey: BZYRMCWIFYJDQA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.47, ALogP 4.3, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCc2cccc(F)c2)cc1
InChIKey: ZMVONCRUSPSYFZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.5, ALogP 4.34, HBA 3, HBD 2, PSA 58.36, QED 0.58
Compound (SMILES): CC1(C)CCC(NCc2ccc(N3CCCc4cc(C(N)=O)ccc43)cc2)CC1
InChIKey: QCELLVWEWPFFJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)cc1
InChIKey: WAMNYXSYMFPZCW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.52, ALogP 4.13, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccc(F)cc3C2)cc1
InChIKey: GETAIAPAYGYKHG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.51, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2CCOCC2)cc1
InChIKey: ZAMOPJQSIOHWTQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 393.53, ALogP 3.78, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2CCN(C3CCOCC3)CC2)cc1
InChIKey: KNCBWLPRVGFIGB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.61, ALogP 3.6, HBA 5, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cccc(CNCCC2=CCCCC2)c1
InChIKey: TWMQOWPVAYQCMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cccc(C(=O)NCCC2=CCCCC2)c1
InChIKey: LPMUAJZQFSNIBG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.53, ALogP 4.49, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1cc(N2CCCc3cc(C(N)=O)ccc32)ccc1CNC1Cc2ccccc2C1
InChIKey: ZEZRSLZPDWJTOF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.55, ALogP 4.44, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(F)c1
InChIKey: WXVWWJSTSHLJIZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.51, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1
InChIKey: HOFDLRTVYHOXTG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.5, ALogP 4.41, HBA 3, HBD 2, PSA 58.36, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(C(F)(F)F)c1
InChIKey: UBOJGCQPKPOMDV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.52, ALogP 5.15, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(Cl)c1
InChIKey: FVKGMUUQKBJQCS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 431.97, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): Cc1cc(CNC2Cc3ccccc3C2)ccc1N1CCCc2cc(C(N)=O)ccc21
InChIKey: RTMKJNVIHXHNIO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.55, ALogP 4.44, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): Cc1cc(CNCCC2=CCCCC2)ccc1N1CCCc2cc(C(N)=O)ccc21
InChIKey: YDNWOYMILPCFGF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.57, ALogP 5.16, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): Cc1cc(N2CCCc3cc(C(N)=O)ccc32)ccc1CNCCC1=CCCCC1
InChIKey: MQJIODLKUZQOLV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.57, ALogP 5.16, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): C1=C(CCNCc2ccc(N3CCCc4ccccc43)cc2)CCCC1
InChIKey: AARVZQPNWZBFDD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.52, ALogP 5.75, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1
InChIKey: MDUIKRFGUHZVCZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.53, ALogP 5.45, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-DGAFUJMBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-ZVNIDMDPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(NC3CCNCC3)c12
InChIKey: YFJNEUOVXKGKFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(NC3CCCNC3)c12
InChIKey: JECMQGHJLIZTLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(NCC3CCNCC3)c12
InChIKey: TWOVTOVLZYGKNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: IRIKSMZJQUKDFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.45, ALogP 2.92, HBA 5, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): CC(N)CNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: RLEDQRYOWQQOJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.47, ALogP 3.31, HBA 5, HBD 3, PSA 100.87, QED 0.49
Compound (SMILES): CC(C)[C@H](N)CNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: BNBYCBKNMVKTBB-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 408.53, ALogP 3.94, HBA 5, HBD 3, PSA 100.87, QED 0.45
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: FOPKIAOCZASBMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCCNC3)cc12
InChIKey: LYLJMGGNWRSIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NCC3CCNCC3)cc12
InChIKey: AHEKFKPECXDSIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
InChIKey: FYWUZJXZOQJOBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 366.45, ALogP 2.92, HBA 5, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): Cl.NCCNc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12
InChIKey: LZHYYROBXAPYSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 366.45, ALogP 2.92, HBA 5, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2c(NCC3CCNCC3)cccc12
InChIKey: RRPOIBWZYWKAJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNCc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: SAOKOWUWJNTXLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.47, ALogP 2.6, HBA 5, HBD 3, PSA 100.87, QED 0.45
Compound (SMILES): CN(C)CCN(C)Cc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: KHNMQCHGLVCAIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.55, ALogP 3.54, HBA 5, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(CN3CCNCC3)cc12
InChIKey: TWRVIRMFZIJOOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.51, ALogP 2.95, HBA 5, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: GIKJUHPCTLLYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: OGBKOVKIKJBWGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
InChIKey: UHVRBXNHNDKZAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): Cl.O=C(CCN1CCCCC1)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
InChIKey: SDGNRBAEFQJGHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.58, ALogP 4.36, HBA 5, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12.Cl
InChIKey: IMGUQGVWFZNJKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.51, ALogP 3.44, HBA 5, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12.Cl
InChIKey: GIDMGJDBMSWLKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 450.56, ALogP 4.22, HBA 5, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): Cl.O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12)C1CCCNC1
InChIKey: IFOMGURGNIBQOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: SXGXUJMXCDWFJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 422.51, ALogP 2.84, HBA 5, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: LZSGBFTTXCTBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.45, ALogP 2.56, HBA 5, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: DVZAANWSOKLVBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.44, ALogP 2.7, HBA 5, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: ZZMKDSUXUVQHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cc1cccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)c1.Cl
InChIKey: KKTSGCMDIJDRFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.48, ALogP 2.87, HBA 5, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): Cl.O=S(=O)(c1ccc(F)cc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: SRSFQHTWVUOYPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 374.44, ALogP 2.7, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc(Cl)cc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: YADQCOMETQNBFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: NFXNBSVLZRHYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.53, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc(C(F)(F)F)cc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: GNQBIPNBDISOOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.45, ALogP 3.58, HBA 5, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: ZTSSDUCRYROMJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.48, ALogP 2.57, HBA 6, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: CBOBTUDJCUNBQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): N[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-JSGCOSHPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-TZMCWYRMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-OCCSQVGLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-GXTWGEPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-ZFWWWQNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-UKRRQHHQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-HIFRSBDPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85