lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: DNQXAMSJBTVZOF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.63, ALogP 4.76, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2sc(Br)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: FVESJFWSPQDOHX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 553.53, ALogP 5.52, HBA 6, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): CCC(c1nc2sc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: MZKDGAGNFUCKHV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.08, ALogP 5.41, HBA 6, HBD 1, PSA 81.22, QED 0.33
Compound (SMILES): CCC(c1nc2sc(Cl)c(Br)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: CCRVQJPLDRGNNP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 587.97, ALogP 6.17, HBA 6, HBD 1, PSA 81.22, QED 0.25
Compound (SMILES): CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: HOVNDQICBBHRRQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 469.59, ALogP 4.09, HBA 6, HBD 1, PSA 94.11, QED 0.4
Compound (SMILES): CCC(c1nc2nccnc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: ULLIDGFWOISZCL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 470.58, ALogP 3.49, HBA 7, HBD 1, PSA 107, QED 0.4
Compound (SMILES): CCC(c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NTQOGRLUBILFEL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.65, ALogP 4.46, HBA 7, HBD 1, PSA 94.11, QED 0.37
Compound (SMILES): CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: IAQKENGIPCFHRW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.58, ALogP 3.99, HBA 7, HBD 1, PSA 107.25, QED 0.39
Compound (SMILES): CCC(c1nc2c(C)nsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: QIBMSVGGTFHTPJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.65, ALogP 4.46, HBA 7, HBD 1, PSA 94.11, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): CCC(NC(=O)c1ccc(C)cc1)c1nc2ccsc2c(=O)n1Cc1ccccc1
InChIKey: IOAZBLSDOVWYTI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.53, ALogP 4.7, HBA 5, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): Cc1cc(C)c(Oc2ccc(=O)n(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: YOOGWBFGFWZTEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 3.71, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CC(F)(F)F)n2)cc1
InChIKey: LIGQMVRHFOCWBV-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 395.43, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCO)n2)cc1
InChIKey: QBWTYVZNFJLATQ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.45, ALogP 2.16, HBA 6, HBD 1, PSA 67.59, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: PVSCDTBWUUAXJQ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.5, ALogP 4.15, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccn3)n2)cc1
InChIKey: BLZQWQXNRGJXFS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1
InChIKey: JFHYZQNXNHZARY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.48, ALogP 2.94, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)n[nH]c1=O
InChIKey: DTMJRGRXYMQQFI-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cc(-c3ccccn3)c(=O)[nH]n2)cc1
InChIKey: IUXXMWRCYIUEAV-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: REOJELNRUGHANJ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2n[nH]c(=O)cc2-c2ccccn2)cc1
InChIKey: FDONLUADVNNDHR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YVXDOSIKSIZMGR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)c(F)c1
InChIKey: WGBQXIANYLTAHQ-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.39, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1Cl
InChIKey: FKZPHHNJWMTMNN-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 361.87, ALogP 3.35, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1c(F)cc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YNVCMSXVHXXVJI-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.41, ALogP 2.98, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1c(F)cc(-c2ccc(=O)[nH]n2)cc1F
InChIKey: CVWBBUYUSWNUBE-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.38, ALogP 2.97, HBA 4, HBD 1, PSA 58.22, QED 0.81
Compound (SMILES): COc1cc(OCCCN2CCC[C@H]2C)ccc1-c1ccc(=O)[nH]n1
InChIKey: VSCYFWPBZANBSJ-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 1, PSA 67.45, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1C#N
InChIKey: AFEMXVRMEKINAU-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.41, ALogP 2.56, HBA 5, HBD 1, PSA 82.01, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cn1
InChIKey: IOJNMGYMVOAFSY-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 314.39, ALogP 2.09, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-JKSUJKDBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): C[C@@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-HZPDHXFCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): CCCCCCCCc1ccc(CC/C(C)=C/CSC[C@H](NC(C)=O)C(=O)O)cc1
InChIKey: PCSXLYZZPLFMGG-ARHOYUFESA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT by vapor diffusion assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 433.66, ALogP 5.79, HBA 3, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(C[C@H](NC(=O)c2ccccc2Oc2ccccc2)C(=O)O)nn1
InChIKey: PFFJPRTXSCCLIU-DBZIORCRSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT by vapor diffusion assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 556.71, ALogP 6.92, HBA 6, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-n3cccn3)c2)nc1
InChIKey: YWKTUNHCMPHUCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 288.31, ALogP 2.72, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-n3ccnc3)c2)nc1
InChIKey: RRSMQTBPLPCBAN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 288.31, ALogP 2.72, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cn1
InChIKey: QPFVXQGTWSDAJK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.49, ALogP 3.93, HBA 6, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4c[nH]nc4-c4ccccn4)ccn3)cn2)CC1
InChIKey: BVWNOAMYVMKTGC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.49, ALogP 3.35, HBA 6, HBD 1, PSA 73.83, QED 0.57
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O
InChIKey: NQIMWYUGXRUKFK-IAXXPUDGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 610.66, ALogP 3, HBA 11, HBD 2, PSA 154.89, QED 0.35
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: PNZVRNRYBVTQAP-OCRATEHUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 652.69, ALogP 3.57, HBA 12, HBD 1, PSA 160.96, QED 0.33
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccoc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: FBFCHVYQDYUGKU-NNTMNUMBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 632.62, ALogP 2.76, HBA 14, HBD 1, PSA 187.24, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
InChIKey: YFRPRSJNPDRRQZ-QXIWUYFJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 646.69, ALogP 4.92, HBA 11, HBD 1, PSA 147.8, QED 0.28
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccoc1)C(C)(C)O3
InChIKey: IXQAMDNZYHTXQB-PEXYCDPUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.62, ALogP 4.51, HBA 10, HBD 0, PSA 127.57, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccoc1)C(C)(C)O3
InChIKey: JBCGOQGAFRZPEK-NTFYZVRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.62, ALogP 4.48, HBA 9, HBD 1, PSA 121.5, QED 0.31
Compound (SMILES): Cn1ncc2c1CCOC21CCN(N2CCC(c3ccccc3)CC2)CC1
InChIKey: VXXJYGGZSCZXOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.51, ALogP 3.08, HBA 5, HBD 0, PSA 33.53, QED 0.82
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HYVLLMHHSJIFSU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.5, ALogP 3.91, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCNCC2)O1
InChIKey: BJKZKUCZAUDBKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.37, ALogP 2, HBA 5, HBD 1, PSA 48.31, QED 0.92
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccc(F)cc3)CC2)O1
InChIKey: SRCFYHFLMLAPBI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 407.49, ALogP 4.05, HBA 5, HBD 0, PSA 39.52, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC3(CC2)OC(OC)Cc2c3cnn2-c2ccccc2)cc1
InChIKey: ZXQHKTGDWINRKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.53, ALogP 3.92, HBA 6, HBD 0, PSA 48.75, QED 0.63
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccco3)CC2)O1
InChIKey: ZTURMKJQUKHIJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 379.46, ALogP 3.5, HBA 6, HBD 0, PSA 52.66, QED 0.69
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: LPIQIFJZJAJRLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 403.53, ALogP 3.95, HBA 5, HBD 0, PSA 39.52, QED 0.65
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: OVUNMFUBVWFDGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 417.55, ALogP 4.34, HBA 5, HBD 0, PSA 39.52, QED 0.6
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCCCc3ccccc3)CC2)O1
InChIKey: SANAMICGSPOVSM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 431.58, ALogP 4.73, HBA 5, HBD 0, PSA 39.52, QED 0.51
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: VXFHKYALKRURJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 395.55, ALogP 4.29, HBA 5, HBD 0, PSA 39.52, QED 0.77
Compound (SMILES): CCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: CQOWRZAMLIMIMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(C(C)C)CC2)O1
InChIKey: QHMIVZGEIZAGED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: JJCFTNTUUVOVSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.48, ALogP 3.51, HBA 5, HBD 0, PSA 39.52, QED 0.82
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC(C)C)CC2)O1
InChIKey: UZYLFJRNQUYFQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.48, ALogP 3.36, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): CCCCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: RMVFRQIWSFNEFP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 369.51, ALogP 3.9, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCC(C)C)CC2)O1
InChIKey: XHRYSFFNMRUMRJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 369.51, ALogP 3.75, HBA 5, HBD 0, PSA 39.52, QED 0.8
Compound (SMILES): C=C(C)CCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: PPFAJYRSAHPROH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.49, ALogP 3.67, HBA 5, HBD 0, PSA 39.52, QED 0.76
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIKey: NRFZUXDTHMEYQN-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by fluorimetric assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.31, ALogP -0.14, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCC(=O)O
InChIKey: DAGYBRMCMQPGRX-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by fluorimetric assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 370.4, ALogP 1.53, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: XIRVOOJFZHUHPR-DQEYMECFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by fluorimetric assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 474.56, ALogP 3.53, HBA 4, HBD 4, PSA 115.73, QED 0.3
Compound (SMILES): C[C@@H](CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIKey: MCAJXVAVAKSGJO-XZZVZQAVSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by fluorimetric assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 488.58, ALogP 3.78, HBA 4, HBD 4, PSA 115.73, QED 0.29
Compound (SMILES): Cc1ccc(C[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)NC[C@H](C)C(=O)O)cc1
InChIKey: OWPYYZUAFDLVRD-YYWHXJBOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by fluorimetric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.51, ALogP 2.42, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: JMDLLGITZYDWJM-GOTSBHOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by fluorimetric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.48, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): Cn1cc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cn1
InChIKey: AQPVZDUZQVWOEP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.34, ALogP 2.93, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3cccnc3)CC2)C1
InChIKey: YBQZLWPFQRLDTC-UHGJSFDGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 476.5, ALogP 2.46, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3c[nH]c4ccccc34)CC2)C1
InChIKey: FJNWTDVVZNEGPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 498.55, ALogP 4.44, HBA 3, HBD 3, PSA 77.23, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: QTNRUICBYFHOBZ-NBEIKUQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 503.52, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: QTNRUICBYFHOBZ-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.52, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CC=C(c3ccc4c(c3)OCO4)CC2)C1
InChIKey: GYICATPFUUQVPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.51, ALogP 3.6, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1
InChIKey: XOWSJOWUNKXCJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 504.51, ALogP 2.63, HBA 6, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccccc3)CC2)C1
InChIKey: NMRHWRNUJPVSFE-LBZQVFOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.51, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC1CN([C@H]2CC[C@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: VLGQQGBAZGCDNJ-CYWCHRQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.52, ALogP 2.67, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NC1CN([C@H]2CC[C@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: ZKCFIHVGKYMOOL-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.52, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: GJYACPVUIOTYOV-VVOJOOEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 489.54, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cc3)CC2)C1
InChIKey: VJYPOQFOBLLZGR-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.51, ALogP 3.67, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): COC(=O)c1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: PUGUKUOQIIUORX-RXAXNXDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.55, ALogP 3.75, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(C(=O)O)cc3)CC2)C1
InChIKey: GSASYNLMWPJCFM-VVOJOOEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 503.52, ALogP 3.66, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(N4CCCC4)cc3)CC2)C1
InChIKey: JZRORTLHTQXXDH-WVPZODRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.62, ALogP 4.56, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc4[nH]cnc4c3)CC2)C1
InChIKey: VKTHBCCPYLGDJQ-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.54, ALogP 3.84, HBA 4, HBD 3, PSA 90.12, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cccnc3)CC2)C1
InChIKey: BAZCORFCZVDJNX-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 460.5, ALogP 3.36, HBA 4, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: PWZJJDJNMPHXPO-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): COc1cnccc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: JBYSLYJGZMRBFN-UKIBZPOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): COc1cc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)ccn1
InChIKey: KTQOBGHRYHVWCO-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cnccn3)CC2)C1
InChIKey: YCFZQCRYKACGKE-RHDGDCLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.49, ALogP 2.75, HBA 5, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): CN(C)c1ncc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: RMIZYUMWEUFFGE-OQIWPSSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.56, ALogP 2.82, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cn3)CC2)C1
InChIKey: ZXLRVOHADIRDTA-RHDGDCLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 3.06, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccncc3O)CC2)C1
InChIKey: OWGBFYYPIAIMDH-RHDGDCLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 476.5, ALogP 3.06, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): Nc1cccnc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: WTXGXHROIBXUJC-RHDGDCLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 475.52, ALogP 2.94, HBA 5, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): Nc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: UOPRHVPDLPNSEU-SGNKCFNYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.52, ALogP 2.94, HBA 5, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccccc3)CC2)C1
InChIKey: QCPLMEBVJKAVGY-PEPAQOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc(F)cc3)CC2)C1
InChIKey: XULVMRUMTSIIFH-PEPAQOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.5, ALogP 3.21, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): N#Cc1cccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: LYTSOOZQXOHDBG-WZJNIGMMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.52, ALogP 2.94, HBA 5, HBD 3, PSA 105.46, QED 0.57
Compound (SMILES): CN(C)c1cccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: DUXDQMNXPCZQLV-HNACLESGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.58, ALogP 3.13, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): COc1ccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: UARNPVFEWLAVGQ-IVHGUIJPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.54, ALogP 3.07, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCO4)CC2)C1
InChIKey: JGTRPNAQMCJPRH-IHRKKFBRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 519.52, ALogP 2.79, HBA 6, HBD 3, PSA 100.13, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCC4)CC2)C1
InChIKey: MUASMHOMZSYLAM-HNACLESGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 517.55, ALogP 3, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): Cc1cccc(C)c1[C@]1(O)CC[C@@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: TZKCRWKVXTVJNJ-HNACLESGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.57, ALogP 3.68, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](F)(c3ccccc3)CC2)C1
InChIKey: UIXXHYJYOADLPS-PEPAQOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.5, ALogP 4.04, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): N[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: CUVUMQNQHNMFND-PEPAQOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells after 1 hr
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 474.53, ALogP 3.03, HBA 4, HBD 3, PSA 87.46, QED 0.6
Compound (SMILES): N#C[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: NOTIHPOJUXGFAD-RZFKFIIISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 484.52, ALogP 3.64, HBA 4, HBD 2, PSA 85.23, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](C(=O)O)(c3ccccc3)CC2)C1
InChIKey: TWXZQXCPTUKUNZ-IVHGUIJPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 503.52, ALogP 3.2, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](CO)(c3ccccc3)CC2)C1
InChIKey: RMJJBIQFUDVPQN-RZFKFIIISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.54, ALogP 3.11, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: KAOJXFGRVRYMTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 411.59, ALogP 5.07, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): COC1Cc2c(cnn2C)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: QHMYMCFFVCWDKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.43, ALogP 2.46, HBA 5, HBD 0, PSA 39.52, QED 0.87
Compound (SMILES): COC1Cc2c(cnn2C)C2(CCN(Cc3ccc(F)cc3)CC2)O1
InChIKey: UGKXHNIXJBLQFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.42, ALogP 2.6, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): COC1Cc2c(cnn2C)C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IABVZQVXXVPFEK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.48, ALogP 2.89, HBA 5, HBD 0, PSA 39.52, QED 0.83