lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
InChIKey: WCIGMFCFPXZRMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-tagged LRRK2 G2019S/A2016T mutant expressed in baculovirus assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.43, ALogP 5.11, HBA 4, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1
InChIKey: COKWOGHRTHBMJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.55, ALogP 4.81, HBA 8, HBD 3, PSA 132.69, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1
InChIKey: INZKYFAYQUYDOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.6, ALogP 5.44, HBA 8, HBD 3, PSA 132.69, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(OC(C)(C)C#N)c4)ccc3C)nc2s1
InChIKey: LCFBFUHHGIKIHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.57, ALogP 5.03, HBA 9, HBD 3, PSA 141.92, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)ccc3C)nc2s1
InChIKey: XCAXPNXUNVKBEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518, ALogP 5.56, HBA 8, HBD 3, PSA 132.69, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4)c3)nc2s1
InChIKey: CBSOCMLGWSNLLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.57, ALogP 5.49, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4Cl)c3)nc2s1
InChIKey: JXXDKEGRJWGOEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 553.02, ALogP 6.14, HBA 8, HBD 2, PSA 120.24, QED 0.28
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): CC(C)(C#N)Oc1cccc(C(=O)Nc2cc(Nc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2F)c1Cl
InChIKey: NRRFEKCUWINCSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.03, ALogP 6.51, HBA 8, HBD 3, PSA 129.03, QED 0.22
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Affinity Biochemical interaction (Fluorescence polarization assay) EUB0000751a PDE10A
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): Nc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)c(F)c1
InChIKey: UNKSAIJHKLOVQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by HTRF assay in presence of ATP
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.34, ALogP 2.41, HBA 6, HBD 1, PSA 81.59, QED 0.72
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CCN)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OQPQLXYZHOMQOH-MHAMPDMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1159.48
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: TWKUYHISOYJQCP-ZWKOXOJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1274.58
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: JIOIHCZUDRQKGH-WJYXODOSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1260.55
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RCGXTSRHVHIRFJ-UNOGCABXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1252.52
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn3nnnc3Sc3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BRWLIEAAZNQVQL-UQEBNIKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1003.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@H](C)OCC#CC#CCO[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
InChIKey: CDUYVSXKBIKUNH-HVFHUQRBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 969.21, ALogP 1.65, HBA 18, HBD 4, PSA 228.54, QED 0.08
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OOVNNDCCJVLZJA-KXXHLYPISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1089.36
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DHXSWGJCTJRVIT-NNHPZNLXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1117.41
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: NTKJYPNMIIBAMM-OPTSCQQZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1197.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCCCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MVHWJFMQHNGSGI-KGXRNRAMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1177.55
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CFMWPJBVGNTPJM-IDYWALRYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1197.49
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: VSTXOKRBEZKYQW-KGXRNRAMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1241.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCC#CC#CCCCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WZRUVYGITPXVJJ-XQUYRHCNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1239.62
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LCPWOFPCQCEDOR-IAXASMDZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1499.96
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCNc1c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)c(=O)c1=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: UCEIZVPZTFNUFQ-LAWVXJKHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1231.51
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: XRJMUALTZAVOPH-KEJSZIRXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1181.5
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GIEUSSLQQAPQMX-DNCAQJGMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1057.35
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C
InChIKey: WRKXPHVHTUTPIF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 383.41, ALogP 1.08, HBA 10, HBD 2, PSA 125.29, QED 0.7
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl
InChIKey: JPSOGNSGIGWLIM-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.84, ALogP 2.51, HBA 8, HBD 2, PSA 98.99, QED 0.78
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F
InChIKey: WQYWYUZPLMKVID-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.39, ALogP 2.88, HBA 8, HBD 2, PSA 98.99, QED 0.74
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1
InChIKey: CDRJFYVQRUTQKD-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.46, ALogP 2.73, HBA 8, HBD 2, PSA 98.99, QED 0.73
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)cc1NC
InChIKey: XATZAXDLYCUNCE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.41, ALogP 1.84, HBA 8, HBD 2, PSA 98.99, QED 0.73
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: CYGOQLUBSPEPOI-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: VRBFJTUHFBTQRQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of recombinant rat glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.48, ALogP 3.58, HBA 8, HBD 1, PSA 115.13, QED 0.45
Compound (SMILES): CC(C)(C)C(CCCCC(=O)NO)CC(=O)Nc1ccccc1
InChIKey: JRMBLOKETNNOQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor-de-Lys as substrate compound pretreated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 320.43, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-OCOZRVBESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: HCISJKNVUOHNQX-OCEACIFDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-VAUNDWNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-UDHOMVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(S(C)(=O)=O)o2)s1
InChIKey: OFOXQNICEHYXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 301.35, ALogP 1.47, HBA 7, HBD 1, PSA 102.16, QED 0.92
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3cccc(C(=O)O)c3)o2)s1
InChIKey: FSPSBPWQYZGGSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.38, ALogP 3.51, HBA 7, HBD 3, PSA 117.35, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3cccnc3)o2)s1
InChIKey: REQOWEPXNXAPLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 315.36, ALogP 3.2, HBA 7, HBD 2, PSA 92.94, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Sc3cccnc3)o2)s1
InChIKey: CQBDXUUNIGWBDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 332.41, ALogP 3.61, HBA 7, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(-c3cccnc3)o2)s1
InChIKey: QVDJLIIRGGPQQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 300.34, ALogP 3.13, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(CC(F)(F)F)o2)s1
InChIKey: UULIVRWXUZHWBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 305.28, ALogP 3.17, HBA 5, HBD 1, PSA 68.02, QED 0.95
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)C)o2)s1
InChIKey: YPRWSTYMGINCCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 279.37, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1
InChIKey: HTYBLKDBXIVZAV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP2 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.49, ALogP 0.92, HBA 7, HBD 4, PSA 154.55, QED 0.14
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CJZYEUWWKSOBJP-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 456.54, ALogP 1.23, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): Cn1cc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IRLDBZIGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): Cc1nc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-NQIIRXRSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Cc1nc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-WIYYLYMNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(c4ccccc4)N3)n2)cc1
InChIKey: MPQQLIGMXDXMJD-MUUNZHRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 484.58, ALogP 6.88, HBA 2, HBD 3, PSA 56.5, QED 0.26
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell membranes incubated for 60 to 90 mins by radioligand binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AMGIVPHBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-CUNXSJBXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-WXVAWEFUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cn1cc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: HPOMENOMMOWITC-XMMPIXPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 492.56, ALogP 4.34, HBA 6, HBD 3, PSA 92.14, QED 0.34
Compound (SMILES): Cc1nc(C2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: HDVFNFJNBVGCNA-HXUWFJFHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 496.51, ALogP 4.26, HBA 8, HBD 3, PSA 134.34, QED 0.33
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: FRWHMBLUCGXEQQ-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Cn1cc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)NO
InChIKey: ZBHMNPFLXLENRH-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 315.37, ALogP 2.88, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1
InChIKey: VRQZXSUCWGBJIY-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccc2ccccc12)C(=O)NO
InChIKey: RFGJRKGWQKGXJW-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.4, ALogP 2.56, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1
InChIKey: UWEWDAUOURLDRE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as cAMP level by beta-lactamase reporter gene assay
Measurement: EC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.5, ALogP 2.99, HBA 10, HBD 0, PSA 123.98, QED 0.53
Compound (SMILES): CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1
InChIKey: SDGHYCIXEZKBLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as cAMP level by beta-lactamase reporter gene assay
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.49, ALogP 2.64, HBA 10, HBD 0, PSA 123.98, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1
InChIKey: BGLRWXCBFWYRFO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as cAMP level by beta-lactamase reporter gene assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 456.51, ALogP 2.5, HBA 11, HBD 0, PSA 123.46, QED 0.41
Compound (SMILES): CCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1
InChIKey: SFWORIUDBFNINU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as cAMP level by beta-lactamase reporter gene assay
Measurement: EC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 431.48, ALogP 3.54, HBA 8, HBD 0, PSA 103.65, QED 0.59
Compound (SMILES): CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1
InChIKey: SVMYAXGNZKJUKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as cAMP level by beta-lactamase reporter gene assay
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 423.45, ALogP 3.67, HBA 7, HBD 0, PSA 104.17, QED 0.73
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JSQWHKSZJJCLBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1.Cl
InChIKey: IJONBIKCSKCKEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCN(C)CC2)c(C)c1.Cl
InChIKey: RLFBHQCZNZAQCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.48, ALogP 4.21, HBA 3, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1.Cl
InChIKey: HJUJYONTBWEAKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.48, ALogP 4.25, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: NHOSAEPFSIDHPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 282.39, ALogP 3.51, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2)c(N2CCNCC2)c1.Cl
InChIKey: DGKFZZQCWFNWRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
InChIKey: OIMAWSBVYIVFBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.45, ALogP 3.56, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccc(Cl)cc2)c(N2CCNCC2)c1.Cl
InChIKey: QFTFRCOFPNGFPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc(F)cc2)c(N2CCNCC2)c1.Cl
InChIKey: MUIUIEFHOZRYHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.42, ALogP 3.69, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
InChIKey: BNICWFRCIZHJEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.c1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: RZJQKGRFQHFVDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 270.4, ALogP 3.25, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: AAOXNOFJAOMEGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: XUMDENDMRHWGGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 304.85, ALogP 3.9, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: XJSIHFKFXLFZEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.39, ALogP 3.39, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: TYKBKDLIAKRVRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: YTJNKAUGQNPJTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.4, ALogP 4.27, HBA 3, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: JBYIRSHDOBNQGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.51, ALogP 4.54, HBA 3, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIKey: SIKLZAAJSXLXIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIKey: YTAWEBKOATVAHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: MLLYZTIIRALMMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1ccccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: FSPHPGLLPWMVAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC.Cl
InChIKey: QUHLMVHMAHPVMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
InChIKey: JNDJUERZLVTHAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C.Cl
InChIKey: VHKBDODTXKHVJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1
InChIKey: WDBLHIYRGWVIPR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2* nAChR in rat forebrain after 4 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 2.04, HBA 6, HBD 1, PSA 69.41, QED 0.88
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: SMGIHWYGEYMISR-DHUJRADRSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: O14727
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.14
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: SMGIHWYGEYMISR-PGUFJCEWSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: O14727
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.14
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: SMGIHWYGEYMISR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: O14727
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.14
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-DHUJRADRSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: O14727
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-PGUFJCEWSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: O14727
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15