lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: YQXGFXQVFDBNAW-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 59.73 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: WNXYQJTYRFWWBW-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 195.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: VAIXRGBIBJDQOR-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 411.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5c(F)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RVKSOBLJSXCXOU-BGPJRJNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 153.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: UVOMDMPNKDDAPV-RFCMRFBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 71.85 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: HZWMXNCZDNFHCX-RFCMRFBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 48.66 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: OMHADMUYXNIWKC-RFCMRFBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: IPOYUYPGABKIKO-NAQXRUJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 169.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(O)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: HKHLLRBNDGYEOA-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 15.45 nM (pChEMBL 7.809999942779541)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(O)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: HZSFPQYWNLRPTE-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(O)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: DGHNSHLVCSYREX-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): CN1CC[C@]23Cc4nc5c(O)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: LDIKVNSDGDZXPY-BGPJRJNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 67.24 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): COc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: RBWOAAFKCGKUGE-RFCMRFBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 80.43 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): COc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: HVWVHIIPEUQRRH-RFCMRFBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 77.84 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): COc1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: BNYFJZUEAYEQLE-RFCMRFBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 77.08 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): COc1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: RCRZIFPUNHBIAK-NAQXRUJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(C(F)(F)F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: DOJVFSFEATZSFP-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 97.29 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(C(F)(F)F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: WFSPNMHYOYCKEW-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 97.43 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(C(F)(F)F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: AFSAFTCCDILSKS-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5c(C(F)(F)F)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: FFDJFIQFJDZTFK-BGPJRJNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 338.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc([N+](=O)[O-])c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RWONLUFYZLSTSQ-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 36.89 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.73, QED 0.47
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc([N+](=O)[O-])cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: ZCVWPWXNAXSJQF-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 65.83 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.73, QED 0.47
Compound (SMILES): CN1CC[C@]23Cc4nc5cc([N+](=O)[O-])ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: NQQLLJHFCQUECW-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.73, QED 0.47
Compound (SMILES): CN1CC[C@]23Cc4nc5c([N+](=O)[O-])cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: LHZLWJPJVCNYRD-BGPJRJNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.73, QED 0.47
Compound (SMILES): CN(C)c1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: IENYLRYDSNZGQB-PRVDTAJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 275.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 415.54, ALogP 3.03, HBA 5, HBD 2, PSA 59.83, QED 0.64
Compound (SMILES): CN(C)c1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: YGMBQLZKAOJXNF-PRVDTAJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 348.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.54, ALogP 3.03, HBA 5, HBD 2, PSA 59.83, QED 0.64
Compound (SMILES): CN(C)c1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: GEENHJKZTFSYNV-PRVDTAJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 392.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.54, ALogP 3.03, HBA 5, HBD 2, PSA 59.83, QED 0.64
Compound (SMILES): CN(C)c1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: INKYWYABALBSLD-HPMHZXFDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 343.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.54, ALogP 3.03, HBA 5, HBD 2, PSA 59.83, QED 0.64
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: GCOVIPRZHPHWAC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.47, ALogP 1.8, HBA 5, HBD 2, PSA 101.03, QED 0.66
Compound (SMILES): COc1cccc(S(=O)(=O)NC(C)(C)c2ccc(Cn3ccc(=O)[nH]c3=O)cc2)c1
InChIKey: YQZYEOIFRBIMQM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 429.5, ALogP 1.81, HBA 6, HBD 2, PSA 110.26, QED 0.6
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: KYTAOCRHVXMQNQ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.56, ALogP 2.59, HBA 6, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: HVEFZPHPECITAC-WOMSROEHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase-mediated cell proliferation in HeLa S3 cells after 72 hrs by crystal violet staining
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.53, ALogP 1.95, HBA 6, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIKey: RASQWVGKTZRKSQ-WAUBUAMCSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 447.56, ALogP 2.48, HBA 6, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1
InChIKey: VLAULFMSWJFSFA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2c[nH]nn2)c1
InChIKey: WTEOJKCYXGSBQC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 170.18, ALogP 1.34, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]nn2)c1
InChIKey: FVJUPJOHXUBGLQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCc1cccc(-c2c[nH]nn2)c1
InChIKey: BGOGLZYZGDLNMB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 173.22, ALogP 2.03, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c[nH]nn2)c1
InChIKey: NZVNNAOFCPPGGI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 190.16, ALogP 1.38, HBA 4, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): Fc1cccc(-c2c[nH]nn2)c1
InChIKey: WNANQHRGHUEEFC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.15, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Clc1cc(-c2c[nH]nn2)ccn1
InChIKey: DUAFYICEECKVTE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Brc1cc(-c2c[nH]nn2)ccn1
InChIKey: HUZNAVHCKREIOB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 225.05, ALogP 1.63, HBA 3, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): Fc1cc(-c2c[nH]nn2)ccn1
InChIKey: COPWSNUMYYPDFZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 164.14, ALogP 1.01, HBA 3, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(-c2c[nH]nn2)ccn1
InChIKey: NVPDAGXJAYJASB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 214.15, ALogP 1.89, HBA 3, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Oc1ccccc1-c1c[nH]nn1
InChIKey: CMKIPUDSZBGVQI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1ccccc1-c1c[nH]nn1
InChIKey: JPJQVQXZTYHISZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Fc1ccccc1-c1c[nH]nn1
InChIKey: XQNLLPNGLMIYRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 163.15, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCc1ccccc1-c1c[nH]nn1
InChIKey: AYTAFMWWGJROJC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 2.03, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1-c1c[nH]nn1
InChIKey: BRINNSJFBYJGQK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 cytoplasmic domain after 5 mins by scintillation counter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: NBDFMTBYKCBTSW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 195.61, ALogP 1.83, HBA 3, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: CEULKLHKLQOZEL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 193.64, ALogP 2.43, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1ccc(Cl)c(-c2c[nH]nn2)c1
InChIKey: OYJYETZIWLNKKL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1Cl
InChIKey: OPIGATGRUCISOI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: WMEKKDCKNSFPTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 577.6, ALogP 4.36, HBA 8, HBD 5, PSA 181.19, QED 0.14
Compound (SMILES): NS(=O)(=O)Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GUVOWOLMQRBTIT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.58, ALogP 5.55, HBA 3, HBD 1, PSA 73.27, QED 0.32
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
InChIKey: REAZZDPREXHWNV-HJUJCDCNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]PDBu binding to PKCgamma C1A domain
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 592.73, ALogP 4.39, HBA 10, HBD 3, PSA 140.98, QED 0.39
Compound (SMILES): C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3
InChIKey: LPMWTDXPUOFZOV-NYQPXYKCSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]PDBu binding to PKCgamma C1A domain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc(O)c1
InChIKey: SWKUTOXEFLDOID-PYCRRGESSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]PDBu binding to PKCbeta C1A domain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): Cc1ccc(-c2n[nH]c(NC(=O)COc3ccccc3)n2)cc1
InChIKey: XAVFFESIMYECCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: RNBOADGNRXNEPF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 230.27, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)C1CCCO1
InChIKey: YHMRHZJMVHSYBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 258.28, ALogP 1.59, HBA 4, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccccc1
InChIKey: ZNIQLYYOYYLSEW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.29, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: MBOGPSXWWGOALR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 278.32, ALogP 3.03, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: BBOMCJYSCNFBOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.31, ALogP 2.73, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): Cc1nccnc1-c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: OURCOVUGQRXRTE-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Antagonist activity at Cav3.3 at -80 mV holding potential by whole cell patch clamp analysis
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.43, ALogP 4.21, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIKey: KSNAUJWJCQKJBU-KMDXXIMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.57, ALogP 3.69, HBA 4, HBD 3, PSA 70.59, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PSUGQZDSIJNGJX-CCDWMCETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 465.64, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): CC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIKey: AHHPKVQYHXNBQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by GTPgammaS binding assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.47, ALogP 3.26, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1
InChIKey: IJYPXSRDUPWKPB-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswe/lon assessed as inhibition of amyloid beta-40 production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.88, ALogP 3.44, HBA 4, HBD 2, PSA 69.08, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FEQRWFABERLIOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat ERK2 using Ets1 (1 to 138) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting in presence of 100 units/mL of catalase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.27, ALogP -0.23, HBA 9, HBD 0, PSA 101.13, QED 0.61
Compound (SMILES): N=C1NC2C(/N=N/c3ccc(Br)cc3)C(=N)NN2c2[nH][nH]c(=N)c21
InChIKey: XFESENCNLKPNLM-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38MAPKalpha using GST-ATF2 (1 to 115) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 389.22, ALogP 1.29, HBA 6, HBD 7, PSA 155.15, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3sc4c5ccccc5ccc4n23)cc1
InChIKey: HLIMLOCFQJDVDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38MAPKalpha using GST-ATF2 (1 to 115) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.4, ALogP 4.77, HBA 5, HBD 0, PSA 39.42, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: SXMBKHYDZOCBMT-PPUGGXLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 322.4, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QTZJLWFULMKGIZ-BDSZUSOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incubated for 15 mins prior to DAMGO addition and measured for 90 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 671.79, ALogP -0.38, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: MIXOHPZCHZHHDN-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.79, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: JESYOVHVFOMDTA-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: LQIMJLRYHPNVSC-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.79, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: CBMMTMVYWAPTAN-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.33, ALogP 3.02, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: HLRYLSLKGMHUIW-OAHLLOKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.37, ALogP 3.27, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: IYUUTJNKJYFZRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: ITKWIBGPSULSAV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H](Sc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: SIEKMMVTGNLKTQ-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.41, ALogP 3.59, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(COCc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: UMMLQJMMIYGHCH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.34, ALogP 2.63, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1
InChIKey: NYMLUNFPRGMRNW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 292.25, ALogP -0.63, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: QYUJNLGEANWSCR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.32, ALogP 1.02, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc(Cl)c3)cc2)C(=O)N1
InChIKey: HWKBTEUWFWNXHM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.76, ALogP 1.68, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)N1
InChIKey: PMSYYJDPQTWTTO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.32, ALogP 0.93, HBA 7, HBD 3, PSA 155.71, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: AADOVZDIDBIZSH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.35, ALogP 1.33, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: AHVFZGRDMQDODJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.76, ALogP 1.68, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(CO)cc3)cc2)C(=O)N1
InChIKey: FHMXFHQIBLHDDW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.35, ALogP 0.52, HBA 6, HBD 4, PSA 132.8, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: AGAWLHFJRLMKEA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 368.35, ALogP 1.03, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)N1
InChIKey: SDXNOQQCPWCNQG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.32, ALogP 1.92, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: NNAGWFHDLZVPJZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 384.41, ALogP 1.75, HBA 6, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: DUYNKLSOEWBOEC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 416.41, ALogP 0.43, HBA 7, HBD 3, PSA 146.71, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: HIPJPXVTDXVQMU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.36, ALogP 1.23, HBA 6, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: OROXFGPUFVFZQS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.34, ALogP 0.12, HBA 6, HBD 4, PSA 155.66, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: BHEWROOMWGCNFD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.4, ALogP 0.73, HBA 6, HBD 3, PSA 132.88, QED 0.49
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccsc3)cc2)C(=O)N1
InChIKey: VGXSIAPPDJZRCX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.35, ALogP 1.08, HBA 6, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: MMYHWSSYVWCYBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 361.49, ALogP 4.61, HBA 2, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3C4(C)CCC(C4)C3(C)C)CC2Cc2ccccc2)ccc1Cl
InChIKey: MQHICJVDYIXPEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 464.05, ALogP 6.45, HBA 2, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): Cc1ccc(CC2CN(C(=O)NC3CCCCC3)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: UCDCIZSUJJLWLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.99, ALogP 5.88, HBA 2, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): Cc1ccc(CC2CN(C(=O)NC3C4(C)CCC(C4)C3(C)C)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: SAZCFFCYWUHWFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.08, ALogP 6.76, HBA 2, HBD 1, PSA 44.7, QED 0.52
Compound (SMILES): Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12
InChIKey: VNPLXDZLURAZHZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cccc(Cl)c45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: NSFGGHWNWJTVMO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccc(Cl)cc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: ZRYGSUWUNVQPFR-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: UHIFMIXIMAHXIB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5c(Cl)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: AQGHYUYFBXMRBC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIKey: FANQQVWXAKUWNI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46