lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: PMZWQSPQAKZQEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.51, ALogP 6.45, HBA 6, HBD 1, PSA 75.94, QED 0.3
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: ZKHONUIMXURESB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 571.41, ALogP 5.2, HBA 7, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)c1F
InChIKey: RPBFYWCFMDZFHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 501.52, ALogP 4.32, HBA 6, HBD 3, PSA 126.07, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(C)cc4)nc3c2)c1F
InChIKey: RJMVTZVGTAANND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.52, ALogP 4.62, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)nc3c2)c1F
InChIKey: ICKYGXBLGOQLQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.49, ALogP 5.33, HBA 5, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(OC(F)(F)F)cc4)nc3c2)c1F
InChIKey: SJFJIQHFVSHARS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.49, ALogP 5.21, HBA 6, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(C#N)cc4)nc3c2)c1F
InChIKey: YMQFBHGWZHPVEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 496.5, ALogP 4.18, HBA 6, HBD 3, PSA 140.63, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc3c2)c1F
InChIKey: GYTYZVNVNJSRRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.58, ALogP 3.71, HBA 7, HBD 3, PSA 150.98, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OC)c4)nc3c2)c1F
InChIKey: BDZHMUCGTJCJSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.52, ALogP 4.32, HBA 6, HBD 3, PSA 126.07, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(C(F)(F)F)c4)nc3c2)c1F
InChIKey: XYGOORIUFIDMLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.49, ALogP 5.33, HBA 5, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccncc4)nc3c2)c1F
InChIKey: MKFALEHERVWGAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.48, ALogP 3.7, HBA 6, HBD 3, PSA 129.73, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccnc4)nc3c2)c1F
InChIKey: BGEHICVOCVZDFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.48, ALogP 3.7, HBA 6, HBD 3, PSA 129.73, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4F)nc3c2)c1F
InChIKey: FKGIIEGZBPZQDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.48, ALogP 4.45, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Cl)nc3c2)c1F
InChIKey: LYHREBSMJYKING-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.93, ALogP 4.96, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Br)nc3c2)c1F
InChIKey: IBQRRPBHCPRUEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.39, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)c(F)c4)nc3c2)c1F
InChIKey: VAOXRZSJXYKAON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 507.47, ALogP 4.59, HBA 5, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)c(Cl)c4)nc3c2)c1F
InChIKey: GKQHAHJCZUMIJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.38, ALogP 5.61, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Br)cc4)nc3c2)c1F
InChIKey: PSMDMBRYXFYWDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 550.39, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(F)c4)nc3c2)c1F
InChIKey: ZBKPMNHXDDQISP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 489.48, ALogP 4.45, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Cl)c4)nc3c2)c1F
InChIKey: KXJWYIDDHLEUGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.93, ALogP 4.96, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Br)c4)nc3c2)c1F
InChIKey: WFMYBODJPBDGBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 550.39, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)cc4)nc3c2)c1F
InChIKey: WAHIGHXXDPPBIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 505.93, ALogP 4.96, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)cc4)cc3c2)c1F
InChIKey: ZCOVYZWHPVVOJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 504.95, ALogP 5.57, HBA 4, HBD 3, PSA 103.95, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(Cl)cc4)nn3c2)c1F
InChIKey: AUAASSAIAFFIHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 505.93, ALogP 4.73, HBA 6, HBD 2, PSA 105.46, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCNCC4)nc3c2)c1F
InChIKey: SXCPLHGADRFJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 478.53, ALogP 3.11, HBA 6, HBD 4, PSA 128.87, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCCNC4)nc3c2)c1F
InChIKey: HNZJXZRKSLJHCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 478.53, ALogP 3.11, HBA 6, HBD 4, PSA 128.87, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4)nc3c2)c1F
InChIKey: KDQSGILOUJHVKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.49, ALogP 4.31, HBA 5, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expressed in baculovirus using Arg-His-Lys(Ac)-Lys(Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expressed in baculovirus using Arg-His-Lys(Ac)-Lys(Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expressed in baculovirus using Arg-His-Lys(Ac)-Lys(Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expressed in baculovirus using Arg-His-Lys(Ac)-Lys(Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2C(F)(F)F)cc1
InChIKey: GFASCHAWPQEYTQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 694.77, ALogP 7.89, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIKey: ONQHIHGODGGUGU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 Rosetta (DE3) assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 15 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.5, ALogP 1.84, HBA 6, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 4414 nM (pChEMBL 5.360000133514404)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1CCC(CN[C@H]2C3C4CC5C6C4CC3C6C52)CC1
InChIKey: OKCSFONJDXUZOU-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.42, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MPBJQDFYALBXED-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 279.38, ALogP 2.44, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MSTPNDDVMWUDFF-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 297.37, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C3C(=O)C3C5C4C32)cc1OC
InChIKey: LNTMHZZRTAQEJQ-CPVTZQMHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.46, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CN(Cc1cccnc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: LKFSLMWAVKMONG-KPCGFGSOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 1.84, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: IDXFKHDXIHNWAI-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 293.41, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): c1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: ZWCQZHOWEDKJBN-CAUKCHDASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.37, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: KNBHNNRMMAKKFI-SEDVZXITSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 311.43, ALogP 2.94, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Fc1cccc(CCCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: SJWCMFMHVZULSJ-DKSPCFMDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.42, ALogP 3.49, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: SGFPDDMJMPKKTB-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.4, ALogP 2.63, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: DEOOAAFCKARVDM-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 1.88, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: VNGQWOKKSKAESQ-RAOGCBAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: JHFKLSFCMAHSDK-LLOIJXFCSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(Cc1cccnc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: QHQJBDOHEUWLBB-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 266.39, ALogP 2.66, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: YLVXPEMITKSDOS-RAOGCBAWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) by PDSP assay
Measurement: Ki = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.42, ALogP 2.7, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: CKFQOWSPJPMWEK-IINHSQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.44, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: ZFZXJOHWFSRUAO-LLOIJXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 3.29, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CN(Cc1ccc2c(c1)OCO2)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: SSQDVMAIIMMISV-SEDVZXITSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: RVXMCEYDYNUQQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length His-tagged CDK1/cyclin B expressed in baculovirus expression system after 60 mins in presence of omnia peptide substrate by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.43, ALogP 4.99, HBA 5, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VPARAVFFNOQZEG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DCKAOKXRHCMSPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: UXTQDECOFADUAA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 414.51, ALogP 4.86, HBA 4, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
InChIKey: OBJJCTFQGWCXGH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIKey: XOEYXHCZYQOOHV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.55, ALogP 4.8, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GFXQGGGPTWXAKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: SOBBQNAAVLCKDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.19, HBA 3, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: MQMGZFRIEZRHHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 1, PSA 51.1, QED 0.42
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: NBDZJHFQOKDBRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP 4.76, HBA 3, HBD 0, PSA 39.07, QED 0.39
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccco1
InChIKey: DOBBIMQEYLMEOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.35, HBA 4, HBD 0, PSA 52.21, QED 0.4
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
InChIKey: QOBRGTDQFMFYEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 4.82, HBA 4, HBD 0, PSA 39.07, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: PBTYMRHLMVJQBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 4.62, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: CIYSSTIZRQDQNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 4.94, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RLIIGJWNLLPVGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 531.66, ALogP 6.68, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: GLZGIZYROAGFSY-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 580.22, ALogP 6.38, HBA 4, HBD 1, PSA 68.78, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIKey: QQPGVUMKWQYOEK-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 574.17, ALogP 6, HBA 4, HBD 1, PSA 68.78, QED 0.32
Compound (SMILES): Cc1ccncc1CN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: GLPOBUHYQIRJAI-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 589.18, ALogP 5.71, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccnc3)C[C@H]2c2ccccc2)CC1
InChIKey: BLLNKFHFWKLHQV-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccncc3)C[C@H]2c2ccccc2)CC1
InChIKey: NKOHPZAPXOVEEK-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C[C@H]2c2ccccc2)CC1
InChIKey: KDKOAYRCXAQUFY-IZCXSWDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 618.18, ALogP 5.7, HBA 5, HBD 2, PSA 106.08, QED 0.28
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PGDRVVKGQXFTBB-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 493.7, ALogP 7.13, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3cncnc3)cc2)CC1
InChIKey: BJTKGWRIIPEVPM-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 495.67, ALogP 5.92, HBA 4, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ncccn3)cc2)CC1
InChIKey: UHPJQEHYGGTQIM-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.67, ALogP 5.92, HBA 4, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3cccnc3)cc2)CC1
InChIKey: KXRQCZCYTQITLM-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 494.68, ALogP 6.52, HBA 3, HBD 0, PSA 39.68, QED 0.39
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIKey: VAMOQBKPFQCFPI-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.68, ALogP 6.52, HBA 3, HBD 0, PSA 39.68, QED 0.39
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc3nc[nH]c3c2)CC1
InChIKey: UAPJTSHNILVGQX-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.62, ALogP 5.34, HBA 3, HBD 1, PSA 55.47, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)cc1
InChIKey: RZSIDAVYRACEDW-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.65, ALogP 4.82, HBA 3, HBD 1, PSA 55.89, QED 0.65
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HHCBWVIBTCVDEC-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 509.69, ALogP 7.25, HBA 3, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: UYTYPQVLRVEZRK-XIFFEERXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 566.75, ALogP 6.61, HBA 4, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: FYFQDKSOZLVEKB-UMSFTDKQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 580.77, ALogP 6.96, HBA 4, HBD 0, PSA 56.33, QED 0.29
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: YMWWVNRTXMJCON-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 552.72, ALogP 6.35, HBA 4, HBD 1, PSA 79.11, QED 0.35
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: QKHYIMUJIVRLOX-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 553.7, ALogP 6.95, HBA 4, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-DWACAAAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FPBBMOPREIDYGA-LXFBAYGMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.19, ALogP 6.14, HBA 4, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FPBBMOPREIDYGA-FIPFOOKPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.19, ALogP 6.14, HBA 4, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2F)CC1
InChIKey: KJRYGRVOCLJMQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 550.72, ALogP 5.02, HBA 5, HBD 1, PSA 81.67, QED 0.5