lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)Nc2cccc(OCC(N)=O)c2)[nH]c(C)c1C(C)=O
InChIKey: CSXFLOZZMPSMKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 343.38, ALogP 2.2, HBA 4, HBD 3, PSA 114.28, QED 0.67
Compound (SMILES): CCc1c(C(=O)N(C)Cc2cccc(C(N)=O)c2)[nH]c(C)c1C(C)=O
InChIKey: FETDKYPMSNKFSJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.41, ALogP 2.46, HBA 3, HBD 2, PSA 96.26, QED 0.79
Compound (SMILES): CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O
InChIKey: LCSLEHAEHBSCSA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His-Tev tagged CBP expressed in bacterial expression system incubated for 30 mins by isothermal titration calorimetry
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 208.26, ALogP 1.45, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): O=C(c1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: XKBGQXMBRCPCCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 466.97, ALogP 4.67, HBA 6, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1
InChIKey: WYFUMSGPZNMEEQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.5, ALogP 3.24, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1
InChIKey: GBVYBJDKBXZTCJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 0, PSA 80.93, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1
InChIKey: CPXPNCAOORGSPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.45, ALogP 2.85, HBA 7, HBD 0, PSA 80.93, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1
InChIKey: LMMYTKUIDPWMNY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.49, ALogP 3.02, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1
InChIKey: JEDWHKAWYKJOTJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.46, ALogP 3.01, HBA 6, HBD 0, PSA 71.7, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1
InChIKey: FEVDGOBPECQEPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from human MCHR1 expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 491.59, ALogP 3.18, HBA 8, HBD 0, PSA 84.17, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1
InChIKey: JZBRROOMXUTJLB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from human MCHR1 expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.53, ALogP 2.54, HBA 8, HBD 0, PSA 84.17, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1
InChIKey: XAIXQGFIYLMGHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from human MCHR1 expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.55, ALogP 3.26, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1
InChIKey: PLIGIDXAMNZKAT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from human MCHR1 expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.52, ALogP 2.49, HBA 9, HBD 0, PSA 99.39, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCC(O)C5)cc4)CC3)o2)cc1
InChIKey: PQJBNMMBGFSJDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from human MCHR1 expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.55, ALogP 3, HBA 8, HBD 1, PSA 101.16, QED 0.55
Compound (SMILES): CC1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1
InChIKey: ZJUPVLQHLOIMEV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.5, ALogP 2.6, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(O)C5)cc4)C3)o2)cc1
InChIKey: BAKIYMNVCWZQIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.52, ALogP 2.61, HBA 8, HBD 1, PSA 101.16, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC(O)C(C)(C)C5)cc4)CC3)o2)cc1
InChIKey: DATKXEGBFDTYBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.6, ALogP 3.63, HBA 8, HBD 1, PSA 101.16, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1
InChIKey: QPXDFWVAPQNHHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.55, ALogP 3.12, HBA 8, HBD 0, PSA 90.16, QED 0.46
Compound (SMILES): CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1
InChIKey: GXBSBFLWQCTABZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.52, ALogP 3.11, HBA 7, HBD 0, PSA 80.93, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1
InChIKey: YJQKVKQPRXATHT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.52, ALogP 2.87, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1
InChIKey: LXEBBSCEMHHDNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.53, ALogP 2.87, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1
InChIKey: AGTGRRLYPSCMPU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.51, ALogP 3, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
InChIKey: BKKPIQPFRAPEAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of histamine H3 receptor (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.51, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1
InChIKey: PZFODDBHTCTTPH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.48, ALogP 2.47, HBA 7, HBD 0, PSA 80.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3[nH]ccc23)c1
InChIKey: ZOLXJDSFGCNIAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.39, ALogP 3.35, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)c1
InChIKey: BMBAFWOVSWBDSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.39, ALogP 3.35, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1
InChIKey: DSAITOVMHXGRHU-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.41, ALogP 2.64, HBA 7, HBD 2, PSA 100.96, QED 0.58
Compound (SMILES): C=CC(=O)N1CC[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: NFXTTXHMQKNZQL-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 401.86, ALogP 2.5, HBA 7, HBD 2, PSA 100.96, QED 0.62
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](C(F)(F)F)C1
InChIKey: ZJWIQVGGKBBVCV-PWSUYJOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.86, ALogP 3.29, HBA 7, HBD 2, PSA 100.96, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1
InChIKey: FESKVIPHVGGMNZ-MFKMUULPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.85, ALogP 2.45, HBA 7, HBD 2, PSA 100.96, QED 0.6
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](O)C1
InChIKey: WXAGFSCXMRRCME-MFKMUULPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.86, ALogP 1.47, HBA 8, HBD 3, PSA 121.19, QED 0.52
Compound (SMILES): C=CC(=O)N1C[C@H](CO)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: BATDFQPFLIRBDO-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.88, ALogP 1.72, HBA 8, HBD 3, PSA 121.19, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@H](COC)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: ZBGGBRQHYYAQQU-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.91, ALogP 2.37, HBA 8, HBD 2, PSA 110.19, QED 0.51
Compound (SMILES): C=CC(=O)N1C[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@H](OC)C1
InChIKey: ODMXWZROLKITMS-SMDDNHRTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1
InChIKey: HAJRCWPFNCVVCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software). Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM. All kinase reactions were performed at 10 uM ATP. Test concentrations are provided below in molar units (M).
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.55, ALogP 4.37, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
InChIKey: AZLXGJFHSLQCPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.81, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1
InChIKey: ODNHDWIIIOWNKM-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.93, ALogP 2.61, HBA 8, HBD 2, PSA 110.19, QED 0.37
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1
InChIKey: ODMXWZROLKITMS-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYZKSNAHCIZXTQ-VRYYAZFDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1216.41
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOKUSRASTVQLGX-NLWCPLLQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1276.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVCBCZFMTTTXBR-FSFNVMBRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 931.15, ALogP -1.23, HBA 11, HBD 14, PSA 387.69, QED 0.03
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WTDUWQNEJCZMGU-QBPHBUSHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YXXATZDEYWHQOU-SCOZEBLISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1047.27
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: WTDUWQNEJCZMGU-JHHSWLMSSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): N[C@@H](Cc1c(O)noc1-c1nnn(Cc2ccncc2)n1)C(=O)O
InChIKey: BOAFSTDNNFYOKT-VIFPVBQESA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from recombinant rat GluA3 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.29, ALogP -0.57, HBA 10, HBD 3, PSA 166.07, QED 0.53
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2
InChIKey: FIGQVKAQXFFDHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 1.78, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): N[C@@H](C[C@@]1(C(=O)O)C[C@@H]1C(=O)O)C(=O)O
InChIKey: BHSHZTNHTMTQFY-ZPLJKJSBSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 20790 nM (pChEMBL 4.679999828338623)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): N[C@@H](C[C@]1(C(=O)O)C[C@H]1C(=O)O)C(=O)O
InChIKey: BHSHZTNHTMTQFY-MSIVUJLLSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LWYKXCKHNLEQOC-YDAXCOIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 716.92, ALogP 6.7, HBA 5, HBD 3, PSA 116.84, QED 0.12
Compound (SMILES): N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VPUWEBBFXUARFV-QLBXQKMFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.64, ALogP 3.26, HBA 4, HBD 4, PSA 96.25, QED 0.31
Compound (SMILES): N[C@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FIZFCOARKPHJMU-SZBXYEBXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: RVAKWTBISFVYTO-NSHDSACASA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from recombinant rat GluA3 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.35, ALogP -0.5, HBA 10, HBD 4, PSA 179.2, QED 0.43
Compound (SMILES): CNCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: YWCWJJAEVUVZKZ-LBPRGKRZSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from recombinant rat GluA3 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 373.37, ALogP -0.24, HBA 10, HBD 4, PSA 165.21, QED 0.41
Compound (SMILES): CCNCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: QRYQXJHGHVRNDY-ZDUSSCGKSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from recombinant rat GluA3 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.4, ALogP 0.15, HBA 10, HBD 4, PSA 165.21, QED 0.4
Compound (SMILES): CC(C)NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: KTPPVZLNOSGWIY-AWEZNQCLSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from recombinant rat GluA3 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.43, ALogP 0.53, HBA 10, HBD 4, PSA 165.21, QED 0.4
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)n[nH]c4C)cccc23)cc(C)c1Cl
InChIKey: OJQWQPQFXYWZBV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 591.13, ALogP 6.58, HBA 5, HBD 3, PSA 116.94, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FNYSLXHJFKQBHB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 622.57, ALogP 7.59, HBA 5, HBD 2, PSA 101.15, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: IMSUUGYBPOJQPW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 639.6, ALogP 7.24, HBA 6, HBD 2, PSA 106.08, QED 0.17
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 0.198 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: GNVWJABJQSHDON-RGULYWFUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 744.93, ALogP 6.73, HBA 6, HBD 3, PSA 133.91, QED 0.09
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BLJCDOHETYFQNQ-AIHXPYQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BLJCDOHETYFQNQ-SZBXYEBXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: HCTPDRHGXRHJAA-CONSDPRKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 584.76, ALogP 4.83, HBA 5, HBD 4, PSA 108.56, QED 0.23
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-VXKWHMMOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(CCc2ccc(Cl)cc2)n1
InChIKey: FWYRYRIWMHHWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SAMJQPAXJHTPPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(O)c2ccc(Cl)cc2)no1
InChIKey: PIMAYQFCABRHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 383.8, ALogP 2.15, HBA 8, HBD 1, PSA 106.93, QED 0.56
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: IWTIXSBYEURJEK-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 379.81, ALogP 3.44, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIKey: ILSIWKXOFBZDGE-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCCC3)C21
InChIKey: YJFOWHZFIILTBD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells after 45 mins by [35S]GTP-gamma-S binding assay in presence of 10 uM of GDP
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: CFCHIEDCTWPVCJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells after 45 mins by [35S]GTP-gamma-S binding assay in presence of 10 uM of GDP
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.47, ALogP 3.63, HBA 5, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PRKACA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 receptor (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PRKACA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: GGTFGDYZXJIORI-VGWTUOLASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.51, ALogP 3.71, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC12CCC(COc3cccc(-c4cn([C@H]5C[C@@H](CO)C5)c5ncnc(N)c45)c3)(CC1)O2
InChIKey: RCXOHBIYCKGQFU-XALROXTMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.54, ALogP 4.1, HBA 7, HBD 2, PSA 95.42, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: CBQODGRJHHJAEC-MDSHCDAHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG channel expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.69, ALogP 3.79, HBA 8, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1
InChIKey: FMTQHAXNHBODDV-FYWDEPLMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.65, ALogP 3.64, HBA 8, HBD 1, PSA 98.74, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: DAUUMCBTWTZUHH-DWLFOUALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.65, ALogP 3.25, HBA 8, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: GDQNZUACBYERBG-NMHAHAAISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 < 4.6 nM (pChEMBL 8.336999893188477)
Descriptors: MW 534.64, ALogP 3.78, HBA 8, HBD 1, PSA 98.74, QED 0.51
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PRKACA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OCC34CCC(CC3)O4)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: JAXCPMZZRNLZBU-ITXHVEOOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OC[C@@H]3CCCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: IBNKSXIAHXMVFB-NSHGMRRFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OCC56CCC(CC5)O6)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YOTQLOMFEGZDSX-NMHAHAAISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.64, ALogP 3.78, HBA 8, HBD 1, PSA 98.74, QED 0.51
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-SVFBPWRDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccccc21
InChIKey: XRSTYYOHZLYFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccccc1S(N)(=O)=O)C(=O)N2
InChIKey: TUXHHWIOOMDVJA-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(F)cc21
InChIKey: ZMVOXYKBYRJRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: DCPSPYCURGYUMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88