lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C3CCN(C(C)=O)CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: GQPVTPBVODGSBT-QXTIUPHPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 612.82, ALogP 4.57, HBA 7, HBD 2, PSA 97.88, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C3CCN(C)CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: DUQPPLUAQADJCL-PNIUZAESSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 584.81, ALogP 4.65, HBA 7, HBD 2, PSA 80.81, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CCO)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: FQLXRHMQZQJNRK-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 531.7, ALogP 3.55, HBA 7, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: HAOJBCWTKNVFJG-QNWVGRARSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 501.67, ALogP 4.19, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NC(=O)N/C=C/CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: DHVVNENKLSLVOC-JEFHHPKPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.51, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): Nc1ccc(N)cc1
InChIKey: CBCKQZAAMUWICA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by HPLC method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.4, ALogP 4.22, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: DUWPGRAKHMEPCM-IZZDOVSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.21, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: APXZBXMVEOBZDS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C3CCOCC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: GXEUOMNYYYTCOF-VXQMPNGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 599.77, ALogP 4.51, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C3CCOCC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ABTYEFIQKNTICU-SCTDOJESSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 599.77, ALogP 4.51, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1
InChIKey: YZXFAXZRQRCABV-BQYQJAHWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: YFTGOBNOJKXZJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 193.16, ALogP 1.28, HBA 3, HBD 4, PSA 93.55, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc3sc(S(N)(=O)=O)nn23)cc1
InChIKey: PEKDVBCRYQOVTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 464.55, ALogP 2.18, HBA 9, HBD 1, PSA 133.72, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3sc(C(F)(F)F)nn3c2-c2ccccc2)cc1
InChIKey: YBKLASQHGUPEDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 423.44, ALogP 4.55, HBA 6, HBD 0, PSA 64.33, QED 0.49
Compound (SMILES): CCCC[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: QQWGTLPTAWCCOA-PCCBWWKXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in 293T cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.79, ALogP 3.44, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): O=C1N[C@@H]2CCCCCCCCCCCC[C@H](NC2=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCSSc1ccccn1
InChIKey: FKFLKOYVFNNGEX-WXIAYYLYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in 293T cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.94, ALogP 5.54, HBA 7, HBD 3, PSA 120.5, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AAWQZDISLGHBGI-KEZQHZCBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in 293T cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.79, ALogP 3.3, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NBFXEUJDLBNSLS-PCCBWWKXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in 293T cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 563.79, ALogP 3.3, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]
InChIKey: IMCOIDTUMNWFER-UHFFFAOYSA-M
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 264.37, ALogP 1.21, HBA 4, HBD 2, PSA 63.02, QED 0.82
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1cccs1
InChIKey: ZCDJJCRHQLWCOY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.41, ALogP 3.84, HBA 5, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: HKFMRBGOYPNVCU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 4.88, HBA 5, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: XUTWKCUZLXNZPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIKey: RLLPVAHGXHCWKJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.29, ALogP 6.11, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): C[N+](C)(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1.[I-]
InChIKey: WFFUCZCRXQEBAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 293.17, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): NC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: APMRPAOVCVHMBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.5, ALogP 0.97, HBA 6, HBD 3, PSA 152.5, QED 0.51
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc[nH]3)cc2)S(=O)(=O)N1
InChIKey: WHKVCJHBYDWODM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.53, ALogP 2.58, HBA 6, HBD 3, PSA 138.09, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)N1
InChIKey: SOFZQTIPQJHWJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.55, ALogP 1.49, HBA 7, HBD 3, PSA 133.8, QED 0.5
Compound (SMILES): C[C@@H]1CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1
InChIKey: IKHWPFMJQXXYAP-XYJCDUHRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 544.58, ALogP 1.88, HBA 7, HBD 3, PSA 133.8, QED 0.49
Compound (SMILES): C[C@H]1CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1
InChIKey: IKHWPFMJQXXYAP-MDAWKPQNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.58, ALogP 1.88, HBA 7, HBD 3, PSA 133.8, QED 0.49
Compound (SMILES): CC1(C)CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1
InChIKey: MPATWCVMQRCFQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 558.6, ALogP 2.27, HBA 7, HBD 3, PSA 133.8, QED 0.48
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: UQJXREUQULDMBU-WLXPTCNVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 606.65, ALogP 3.23, HBA 7, HBD 3, PSA 133.8, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](c4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: UQJXREUQULDMBU-NSQNTRMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 606.65, ALogP 3.23, HBA 7, HBD 3, PSA 133.8, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: CMIGCPSMUVIJCI-PBGLPUTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 620.68, ALogP 3.1, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](Cc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: CMIGCPSMUVIJCI-BSSNWTCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 620.68, ALogP 3.1, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: GHZZKDIRNWVGOA-PBGLPUTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 570.67, ALogP 2.22, HBA 7, HBD 3, PSA 133.8, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)N1
InChIKey: HRQDONKCLCDEJL-BURHJUHKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 588.66, ALogP 2.36, HBA 7, HBD 3, PSA 133.8, QED 0.35
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: LEUYMQLWZMGUTG-GMUMFXLYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 584.7, ALogP 2.61, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](COc3cccc(S(C)(=O)=O)c3)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: DIOXTSKLKSLESP-HTFLBPPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 678.79, ALogP 1.77, HBA 10, HBD 3, PSA 177.17, QED 0.27
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3cccc(S(C)(=O)=O)c3)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: RLNXXAOIKBYYIZ-BQEUZBSESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 692.81, ALogP 2.16, HBA 10, HBD 3, PSA 177.17, QED 0.26
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: WKMAICJDDONBOR-XPCYEKABSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 706.84, ALogP 2.55, HBA 10, HBD 3, PSA 177.17, QED 0.23
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCC[C@@H]1CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)N1
InChIKey: DXOWZZFILUHUOJ-DVLQASKZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 716.81, ALogP 3.03, HBA 11, HBD 4, PSA 189.56, QED 0.14
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCCOc3cccc(O)c3C(=O)O)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: MTVDVLMUFHSRJN-WQYTUBPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 702.78, ALogP 2.94, HBA 10, HBD 5, PSA 200.56, QED 0.16
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(-c4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: WAMRMRXFJBBXMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.63, ALogP 4.25, HBA 6, HBD 3, PSA 138.09, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(Cc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: UMIIBUJRMKQTQV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 618.66, ALogP 4.17, HBA 6, HBD 3, PSA 138.09, QED 0.26
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(CCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: OACZRTSAVJISLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 632.69, ALogP 4.37, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(CCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: YFHWQULUZNBZKU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 646.71, ALogP 4.76, HBA 6, HBD 3, PSA 138.09, QED 0.22
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(CCCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: ZHOJVBCBTIUSRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 660.74, ALogP 5.15, HBA 6, HBD 3, PSA 138.09, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: ROMYLFSTEDMJGG-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 605.74, ALogP 5.23, HBA 7, HBD 4, PSA 135.87, QED 0.15
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(-c4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: VXDVVSUZXIKAOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.63, ALogP 3.37, HBA 6, HBD 3, PSA 138.09, QED 0.31
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(Cc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: PONPMHNRESGPEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 568.65, ALogP 3.29, HBA 6, HBD 3, PSA 138.09, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: WGCMBTDMQOGRIE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 582.68, ALogP 3.49, HBA 6, HBD 3, PSA 138.09, QED 0.26
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: AYYVCIVIOZHWEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.71, ALogP 3.88, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: CKXJADBCEBWSHG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 610.73, ALogP 4.27, HBA 6, HBD 3, PSA 138.09, QED 0.21
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCc1cnc(C(Cc2ccc(C3CC(=O)NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH]1
InChIKey: DAZSGUOJKRVDFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 700.77, ALogP 3.51, HBA 10, HBD 4, PSA 193.85, QED 0.12
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)c2ncc(CCCOc3cccc(O)c3C(=O)O)[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: WUAJBSMXLMEQGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 686.74, ALogP 3.43, HBA 9, HBD 5, PSA 204.85, QED 0.13
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCc1cnc(C(Cc2ccc(C3CC(=O)NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH]1
InChIKey: ZYYILCFZQNKLOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 714.79, ALogP 3.9, HBA 10, HBD 4, PSA 193.85, QED 0.11
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)c2ncc(CCCCOc3cccc(O)c3C(=O)O)[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: LGGCTIPSFMQVAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 700.77, ALogP 3.82, HBA 9, HBD 5, PSA 204.85, QED 0.12
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: MUMIOCPFGKBWRY-XIFFEERXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IGKUMQFCTUJDCR-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.71, ALogP 6.19, HBA 6, HBD 3, PSA 113.51, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IGKUMQFCTUJDCR-XIFFEERXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 595.71, ALogP 6.19, HBA 6, HBD 3, PSA 113.51, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccn2)cc1
InChIKey: AMJHEXHBMBEBSJ-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 611.71, ALogP 6.55, HBA 7, HBD 3, PSA 122.74, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccn2)cc1
InChIKey: AMJHEXHBMBEBSJ-YTTGMZPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 611.71, ALogP 6.55, HBA 7, HBD 3, PSA 122.74, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC2CCOCC2)cc1
InChIKey: CGTBJUIELRPANN-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.74, ALogP 6.27, HBA 7, HBD 3, PSA 119.08, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC2CCOCC2)cc1
InChIKey: CGTBJUIELRPANN-XIFFEERXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.74, ALogP 6.27, HBA 7, HBD 3, PSA 119.08, QED 0.16
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: YKYXAHIQYWIJPR-PNTFMKQHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 515.68, ALogP 2.22, HBA 6, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: ARWMRRUIIHCDKG-PWUSVURUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 563.74, ALogP 3.37, HBA 6, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: PVDHVIVUNLQJLY-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492.66, ALogP 3.87, HBA 5, HBD 4, PSA 93.7, QED 0.38
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCCC2)cc(N2CCCC2=O)c1
InChIKey: MWGLTIRECTZMSF-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 506.69, ALogP 4.26, HBA 5, HBD 4, PSA 93.7, QED 0.34
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1
InChIKey: NTZXVJXVQDVOLV-IZZNHLLZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 41690 nM (pChEMBL 4.380000114440918)
Descriptors: MW 478.64, ALogP 3.48, HBA 5, HBD 4, PSA 93.7, QED 0.4
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCSCC2)cc(N2CCCC2=O)c1
InChIKey: JKMKQSJNAYENGT-IZZNHLLZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 510.7, ALogP 3.43, HBA 6, HBD 4, PSA 93.7, QED 0.37
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: CLVVTNIMNXEYMC-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 57540 nM (pChEMBL 4.239999771118164)
Descriptors: MW 506.69, ALogP 4.12, HBA 5, HBD 4, PSA 93.7, QED 0.35
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: KEYMCXPYOIICBR-DBUNYZNWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 522.73, ALogP 4.75, HBA 5, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: BNTVCVCCNARYIP-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 536.76, ALogP 5.14, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: KDFMFNIYGTUGIZ-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 508.71, ALogP 4.36, HBA 5, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): CCCCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCC2=O)c1
InChIKey: SZYBPAXICZXZGW-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 522.73, ALogP 4.9, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)COCC(C)C)cc(N2CCCC2=O)c1
InChIKey: DXLLAPMROUKAHN-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 69010 nM (pChEMBL 4.159999847412109)
Descriptors: MW 538.73, ALogP 3.99, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: QPGDTFHILHXFBQ-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 568.64, ALogP 4.76, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCC2=O)c1
InChIKey: ANZORHSSNYTZOP-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.67, ALogP 3.75, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCC2=O)c1
InChIKey: QJHJEVHSBAUDFK-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 500.64, ALogP 3.74, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: ZDVISXXOPXEHTP-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 596.69, ALogP 5.49, HBA 5, HBD 4, PSA 93.7, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC)cc(N2CCCC2=O)c1
InChIKey: PTIGXNFGODXOBH-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 530.67, ALogP 3.75, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(OC)cc2)cc(N2CCCC2=O)c1
InChIKey: VPCVRIRYKSQLQR-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 530.67, ALogP 3.75, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2ccccc2)cc(N2CCCC2=O)c1
InChIKey: SFMOCUPWKLWIBH-RRPNLBNLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 21380 nM (pChEMBL 4.670000076293945)
Descriptors: MW 486.62, ALogP 4.06, HBA 5, HBD 4, PSA 93.7, QED 0.33
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2)cc(N2CCCC2=O)c1
InChIKey: SRVJEHDGKSXUGW-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 514.67, ALogP 3.78, HBA 5, HBD 4, PSA 93.7, QED 0.26
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCC2=O)c1
InChIKey: NLSNSOOHLJWWBV-OIFRRMEBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 526.68, ALogP 4.22, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H]2CCc3ccccc32)cc(N2CCCC2=O)c1
InChIKey: NLSNSOOHLJWWBV-DYIKCSJPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 93330 nM (pChEMBL 4.03000020980835)
Descriptors: MW 526.68, ALogP 4.22, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CC1(c2cccc(O)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: MUALJDCOWOWPTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: LDQVCKQENSZRBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5-HT-stimulated cAMP accumulation after 20 mins by enzyme-immunoassay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2cccc(OCc3ccccc3)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: QASCBWTWFDWZJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.3, ALogP 5.67, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(OC)c3)CCCCC2)cc(N2CCCC2=O)c1
InChIKey: WSYWLGZDHCWXRB-JHOUSYSJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 598.79, ALogP 5.41, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: QNEVJIWNSZTEGF-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 584.64, ALogP 4.64, HBA 6, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(Cl)c2)cc(N2CCCC2=O)c1
InChIKey: ZYPHKMBWKDJJOF-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 535.09, ALogP 4.39, HBA 5, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCC2=O)c1
InChIKey: YREYFYQYLVEDKG-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.7, ALogP 3.75, HBA 7, HBD 4, PSA 112.16, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)n2)cc(N2CCCC2=O)c1
InChIKey: NBDKAUCCFLDJRV-RRPNLBNLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 531.66, ALogP 3.14, HBA 7, HBD 4, PSA 115.82, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCC2=O)c1
InChIKey: VQBBFJFTEHVVJZ-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.66, ALogP 2.95, HBA 7, HBD 4, PSA 111.52, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: LIKCFBAAJFMUJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.53, ALogP 7.36, HBA 4, HBD 1, PSA 76.49, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)ccc(-c3cccc(OCc4ccc(C(Cc5ccccc5)C(=O)O)cc4)c3)c2c1
InChIKey: GXMUAXSMPDAKHA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 631.65, ALogP 9.14, HBA 4, HBD 1, PSA 76.49, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(CC(C(=O)O)c2ccc(COc3cccc(-c4ccc(C(F)(F)F)c5ncc(C(=O)c6ccccc6)cc45)c3)cc2)cc1
InChIKey: PGKSRZMWYJNXAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 687.76, ALogP 10.44, HBA 4, HBD 1, PSA 76.49, QED 0.15
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)ccc(-c3cccc(OCc4ccc(C(Cc5ccc(-c6ccccc6)cc5)C(=O)O)cc4)c3)c2c1
InChIKey: DNNYNSPBJXNYMZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 707.75, ALogP 10.81, HBA 4, HBD 1, PSA 76.49, QED 0.14
Compound (SMILES): C=CCC(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: LCDRBOYRRKJMEX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 581.59, ALogP 8.47, HBA 4, HBD 1, PSA 76.49, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: PALPAEXDGPKNEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): CC#CCC(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: SBYNVOVSJLOHRE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 593.6, ALogP 8.31, HBA 4, HBD 1, PSA 76.49, QED 0.14
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nn[nH]n2)cc1
InChIKey: NBFRRRJCTCLCOO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 4.16, HBA 7, HBD 2, PSA 105.68, QED 0.42
Compound (SMILES): CCC#CCC(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: YPXOOPFXOOABHI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 607.63, ALogP 8.7, HBA 4, HBD 1, PSA 76.49, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1
InChIKey: XICWOOPHRLYMIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 4.04, HBA 6, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIKey: HAFHLUVWUDJABJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.57, ALogP 5.19, HBA 7, HBD 2, PSA 114.46, QED 0.34
Compound (SMILES): CCC#CCC(CC#CCC)(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: DCFHWWUSMITHJJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 673.73, ALogP 9.66, HBA 4, HBD 1, PSA 76.49, QED 0.12
Compound (SMILES): C#CCC(CC#C)(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: ZXTASCJKIFSEGC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 617.62, ALogP 8.1, HBA 4, HBD 1, PSA 76.49, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: BIHNWTMNUQSVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.51, ALogP 4.44, HBA 5, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)cc1
InChIKey: VTQQAGVCNYLJKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 6.18, HBA 5, HBD 2, PSA 88.16, QED 0.29
Compound (SMILES): Cc1cc(CC(=O)O)c(C)cc1COc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIKey: AAXKPQBGHZNCOJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.6, ALogP 8.33, HBA 3, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(C)C)cc1
InChIKey: DZCWKNLXXHAJCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 5.22, HBA 5, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): Cc1cc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O
InChIKey: NVCNWULYEHGNKG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 555.6, ALogP 8.33, HBA 3, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIKey: YZOYPBWAVMDFLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 5.61, HBA 5, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: RBFXKVXGGZSKSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.48, ALogP 5.33, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1
InChIKey: XCEAPYBAZUFDTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 537.51, ALogP 5.37, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): Cc1cc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O
InChIKey: LFYZXWABUGTSOT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.61, ALogP 8.37, HBA 3, HBD 2, PSA 62.22, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ZYMRRMBDQNYMRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.51, ALogP 5.01, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1C
InChIKey: GCAJNTSVNKDATQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.61, ALogP 8.37, HBA 3, HBD 2, PSA 62.22, QED 0.2