lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: AVFBSMWWJOVYGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.49, ALogP 2.91, HBA 4, HBD 1, PSA 54.34, QED 0.83
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: RAINWXVSHGFULP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.3, HBA 4, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(CCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FACPCCFMMPETLR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.57, ALogP 4.06, HBA 4, HBD 1, PSA 68.33, QED 0.79
Compound (SMILES): CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: JEHITPSPEWPKHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3
InChIKey: ZRFHTXGPVLSYHB-HNNXBMFYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.54, ALogP 3.81, HBA 5, HBD 2, PSA 86.35, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: WLNBQNXELZHTAX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.52, ALogP 4.43, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: MHLWEVMLBXNHQO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.55, ALogP 5.27, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCOCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: IULUGODLBRFXLM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.53, ALogP 4.12, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AYDNYYSKMLWXOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.5, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCCCc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2c1C(=O)NCC2
InChIKey: MPDUIKXWFJHUBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: FLANSLWVOMGKFX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.52, ALogP 4.52, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(Cc4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: LIRXYOSHRDKVEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.53, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: VBVXWYMKVOTMBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.51, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccc(F)cc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: BASLFXHBMHSLDF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4cccc(F)c4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: OUIASJZGMFCFQE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)cc3c2C(=O)NCC3)cc1
InChIKey: MNPDTLDITGFXDG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.53, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nn1C
InChIKey: HRRAPMWPLALIBT-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to biotinylated human RAGE by surface plasmon resonance analysis
Measurement: Kd = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 588.72, ALogP 7.56, HBA 7, HBD 1, PSA 77.85, QED 0.14
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIKey: VJXRDRMNYWCCEG-HNNXBMFYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE E341A mutant-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.4, ALogP 0.2, HBA 6, HBD 3, PSA 124.62, QED 0.51
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (1 to 40) hydrolysis preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1
InChIKey: NAQINJPIEGPLKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: XQHSUPFWQCTNGV-RUDMXATFSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 403.52, ALogP 5.35, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: SSPWSCFMVXPMNL-COSXAGSESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol
Measurement: Ki = 7436 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha2beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha2beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)c(F)c21
InChIKey: BKRDDYIAVADMIJ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha2beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha2beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha2beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): [11CH3]n1cccc1-c1nnc(N2CCN3CCC2CC3)o1
InChIKey: OLVVUUAFDSDUFF-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 273.34, ALogP 1.36, HBA 6, HBD 0, PSA 50.33, QED 0.83
Compound (SMILES): [18F]c1ccccc1-c1cnc2c(c1)CC1(CN3CCC1CC3)O2
InChIKey: IMWGWAYABKDJKD-LRFGSCOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 310.37, ALogP 3.29, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc([18F])c21
InChIKey: JIGWWGDIEUWCOR-LRFGSCOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to nACh alpha7 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): [11CH3]c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: ARTYZBLKDXNPKZ-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat nACh alpha7 receptor assessed as inhibition constant
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(CCCOc1cccc2[nH]c3ccccc3c12)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SNHXSTFOPXTQSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition of ROS production
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 506.65, ALogP 6.53, HBA 4, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): c1ccc2c(NCCSSCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: WENTUEGJRGNGKW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 514.76, ALogP 7.45, HBA 6, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: FPZRCKRPCKIAPX-KSSFIOAISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 287.4, ALogP 3.35, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1c2c(cc3c1OCO3)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: KAXJIENEIMVASF-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.36, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231
InChIKey: IICRALMYLRTBJM-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: HMXSXVNYDWEFIS-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: LEAKCGGRDMEORB-MIRNQTQTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 259.35, ALogP 2.75, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)CCN1CCCC21
InChIKey: UPVYRZXWGMSCFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)C1CCCN1CC2
InChIKey: DWRNFZKLXGRMQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Br.Oc1cc2c(cc1O)C1CCCN1CC2
InChIKey: HTUZPGCRCQEZOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 205.26, ALogP 1.79, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): COc1cc2c(cc1O)CCN(C)C2
InChIKey: VKAPHOQGGQKBAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1
InChIKey: GYQWKTIZRYVFEM-UHFFFAOYSA-N
Target: Frequenin-2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VWX8
Assay: Binding affinity to drosophila NCS1 expressed in Escherichia coli BL21 (DE3) by fluorescence emission assay
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.47, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)COC1=O
InChIKey: YAFHRNIDSKZYCI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.49, ALogP 5.41, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): CCC[Si](CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: WIRHVWGXFGRIGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-fused ER-beta expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase reporter gene assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 328.53
Compound (SMILES): CSc1ccccc1N1CCN(CCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: BFQMDTNRARCWRW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.58, ALogP 2.18, HBA 5, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: JNGQBCKDKFACAP-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.61, ALogP 2.57, HBA 5, HBD 1, PSA 69.88, QED 0.49
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: WBDQJXZGYHWOSO-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.63, ALogP 2.96, HBA 5, HBD 1, PSA 69.88, QED 0.45
Compound (SMILES): CSc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
InChIKey: ZIHSWMGQYBJKOV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 438.6, ALogP 2.82, HBA 5, HBD 1, PSA 69.88, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: HSNJFKMUGOXRKJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.51, ALogP 1.46, HBA 5, HBD 1, PSA 79.11, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: AEMPUGZDRBBCME-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.54, ALogP 1.85, HBA 5, HBD 1, PSA 79.11, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
InChIKey: KVODLSWOSSPAEZ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 4151 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.53, ALogP 2.11, HBA 5, HBD 1, PSA 79.11, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2ccccc2O)CC1
InChIKey: CEHBZLBCWSUAOO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 1865 nM (pChEMBL 5.730000019073486)
Descriptors: MW 374.49, ALogP 1.16, HBA 5, HBD 2, PSA 90.11, QED 0.7
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: FODMRPDMSZJNCU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.96, ALogP 2.5, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2F)CC1
InChIKey: UGMCLPIMTNJDBY-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 390.5, ALogP 1.98, HBA 4, HBD 1, PSA 69.88, QED 0.69
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JMZHZPZZWCREMV-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 406.96, ALogP 2.5, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: NXUXIYXIXWDJHU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.5, ALogP 1.98, HBA 4, HBD 1, PSA 69.88, QED 0.69
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: IOKLCJAMAWQQLC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.38, ALogP 2.76, HBA 4, HBD 1, PSA 69.88, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WGYDCBSUZLWHCJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 441.4, ALogP 3.15, HBA 4, HBD 1, PSA 69.88, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: YBZYAQDLPZJQMJ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 399.5, ALogP 1.6, HBA 6, HBD 1, PSA 95.91, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: NLUVWDLPAKMUIB-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.52, ALogP 1.99, HBA 6, HBD 1, PSA 95.91, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: DXYWAQXCHZOYHC-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 2.38, HBA 6, HBD 1, PSA 95.91, QED 0.62
Compound (SMILES): CSc1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: BPGGMVGSZXHHJH-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 466.65, ALogP 3.14, HBA 5, HBD 1, PSA 69.88, QED 0.48
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VXKCYKXMVUMKKQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 480.68, ALogP 3.53, HBA 5, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: IFTMFIBUNJIWBY-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.71, ALogP 3.92, HBA 5, HBD 1, PSA 69.88, QED 0.4
Compound (SMILES): CSc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1
InChIKey: LOTKGAXKIJSRRT-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 500.67, ALogP 3.78, HBA 5, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VTODVLHWDTXRCH-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.58, ALogP 2.43, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: GBOZGTVREVAUBQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.61, ALogP 2.82, HBA 5, HBD 1, PSA 79.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1
InChIKey: BFCGJLIUTSLZTF-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.6, ALogP 3.07, HBA 5, HBD 1, PSA 79.11, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2O)CC1
InChIKey: ZRQOGVNGLYSFMT-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.58, ALogP 2.51, HBA 5, HBD 2, PSA 90.11, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: OBJFINBBGZWCPL-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.03, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HUQMGSARZARNMR-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.03, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OJZYHORCNXRDAF-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 455, ALogP 3.07, HBA 4, HBD 1, PSA 69.88, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: OEPBXWDRGRCDCV-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 438.55, ALogP 2.56, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YWROARWYUITGEV-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.57, ALogP 2.95, HBA 4, HBD 1, PSA 69.88, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ZRCLMNFYEJGGIS-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.47, ALogP 4.11, HBA 4, HBD 1, PSA 69.88, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: HATWSYGNJCKYLQ-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.46, ALogP 4.37, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: KVOMKSNFGJWLCS-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.57, ALogP 2.56, HBA 6, HBD 1, PSA 95.91, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: PGRHLRBPVWOOBA-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.59, ALogP 2.95, HBA 6, HBD 1, PSA 95.91, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: NVGLOXPJLJCSKU-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.62, ALogP 3.34, HBA 6, HBD 1, PSA 95.91, QED 0.46
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(NOC(C)=O)cc2)cc(OC)c1OC
InChIKey: VCXBALSGAMXWST-JXMROGBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.4, ALogP 3.25, HBA 7, HBD 2, PSA 95.12, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): Fc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: KHQUUMKKXZTNQA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 2.29, HBA 7, HBD 0, PSA 61.28, QED 0.66
Compound (SMILES): Clc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: FPRJAXYWHMYEOK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.94, ALogP 2.8, HBA 7, HBD 0, PSA 61.28, QED 0.64
Compound (SMILES): CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: UCYWQZDUHIPJAZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 2.22, HBA 8, HBD 0, PSA 64.52, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1
InChIKey: BEHFZIWPLCHJQL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 45390 nM (pChEMBL 4.340000152587891)
Descriptors: MW 447.54, ALogP 2.17, HBA 9, HBD 0, PSA 79.74, QED 0.56
Compound (SMILES): COc1ccc(OC)c(C(=O)N2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1
InChIKey: RUIVLHSVDWMXGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 40360 nM (pChEMBL 4.389999866485596)
Descriptors: MW 461.53, ALogP 1.81, HBA 9, HBD 0, PSA 96.81, QED 0.56
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: DLUPSOPHZUXSPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.93, HBA 7, HBD 0, PSA 78.35, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: PQPTVVNFJSVKJN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.92, ALogP 2.45, HBA 7, HBD 0, PSA 78.35, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c(OC)c1
InChIKey: KFUDFRIRWRPGHO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 30540 nM (pChEMBL 4.510000228881836)
Descriptors: MW 461.53, ALogP 1.81, HBA 9, HBD 0, PSA 96.81, QED 0.56
Compound (SMILES): O=C(c1ccc(O)cc1O)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: CMZCTYBLFDTBOP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.47, ALogP 1.2, HBA 9, HBD 2, PSA 118.81, QED 0.63
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: JLQQHYZIBBMSQP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.92, ALogP 1.86, HBA 9, HBD 2, PSA 118.81, QED 0.59
Compound (SMILES): Nc1ncc2c(n1)CCN(C(=O)c1cc(Cl)c(O)cc1O)C2
InChIKey: ASYLZOYWJADVRP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.74, ALogP 1.32, HBA 6, HBD 3, PSA 112.57, QED 0.73
Compound (SMILES): Cc1ncc2c(n1)CCN(C(=O)c1cc(Cl)c(O)cc1O)C2
InChIKey: OIYQOJBOWPOPMU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.75, ALogP 2.05, HBA 5, HBD 2, PSA 86.55, QED 0.84
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: RTQIUNNFOWTICU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.54, ALogP 4.65, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: JRDUVAUQGLWQSV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.37, ALogP 4.38, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: WXOOMOIYDWURQC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 475.56, ALogP 4.47, HBA 8, HBD 2, PSA 110, QED 0.35
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIKey: NIDRZGBFOJIVAJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 439.51, ALogP 4.68, HBA 5, HBD 3, PSA 103.7, QED 0.3
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FAM-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)OCO3)o1
InChIKey: WGEYBHFHUSJOKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6X-His tagged human wild-type BRAF by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.33, ALogP 1.59, HBA 6, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: RNBZJLOFSRJJMQ-RUPCYPOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.23
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: ILECMSXDFSLYHA-XOXLXNDPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.03, ALogP 5.23, HBA 6, HBD 2, PSA 113.5, QED 0.22
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: IKSKRQXHVURXBT-XAYXJRQQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 565.67, ALogP 5.63, HBA 4, HBD 2, PSA 78.51, QED 0.31