lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: UVOMDMPNKDDAPV-RFCMRFBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.148 nM (pChEMBL 9.829999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.362 nM (pChEMBL 9.4399995803833)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.267 nM (pChEMBL 9.569999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.725 nM (pChEMBL 8.5600004196167)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.447 nM (pChEMBL 8.609999656677246)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.151 nM (pChEMBL 9.819999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.874 nM (pChEMBL 9.0600004196167)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.808 nM (pChEMBL 9.09000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.498 nM (pChEMBL 9.300000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.244 nM (pChEMBL 9.609999656677246)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.923 nM (pChEMBL 9.039999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 1.291 nM (pChEMBL 8.890000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.493 nM (pChEMBL 9.3100004196167)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.344 nM (pChEMBL 9.460000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.655 nM (pChEMBL 8.579999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 1.001 nM (pChEMBL 9)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.218 nM (pChEMBL 9.65999984741211)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.621 nM (pChEMBL 9.210000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.963 nM (pChEMBL 9.020000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 415.54, ALogP 3.03, HBA 5, HBD 2, PSA 59.83, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: VCXXRMRBSJAWIA-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.35, ALogP 2.4, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: RCZUFNDVXLBQOV-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.41, ALogP 1.81, HBA 4, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO)c1ccccc1
InChIKey: KTDVXRMDSWQUCS-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.44, ALogP 3.11, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: QSKIKACUEIVZAI-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.47, ALogP 3.42, HBA 4, HBD 3, PSA 87.66, QED 0.4
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 of human dUTPase-mediated cell proliferation in HeLa S3 cells assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.47, ALogP 1.8, HBA 5, HBD 2, PSA 101.03, QED 0.66
Compound (SMILES): CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
InChIKey: OEQYRLAEGMBDLF-XBXARRHUSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.47, ALogP 1.63, HBA 5, HBD 2, PSA 101.03, QED 0.68
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 of human dUTPase-mediated cell proliferation in HeLa S3 cells assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
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 of human dUTPase-mediated cell proliferation in HeLa S3 cells assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.56, ALogP 2.59, HBA 6, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(OC2CCCC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: NIFXKYFIVQMAQZ-UHFFFAOYSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.59, ALogP 3.12, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(OCC(F)F)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: PJMQAAODTUCLHG-UHFFFAOYSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.51, ALogP 2.44, HBA 6, HBD 2, PSA 110.26, QED 0.49
Compound (SMILES): COc1cccc(S(=O)(=O)NC(C)(C)CC/C=C/Cn2ccc(=O)[nH]c2=O)c1
InChIKey: KGRHTTVWRJSVSI-GQCTYLIASA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.49, ALogP 1.64, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIKey: GTLFCAZXIQTPAX-HWKANZROSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.56, ALogP 2.42, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OC2CCCC2)c1
InChIKey: BDAKCUFFASYXNG-XVNBXDOJSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.58, ALogP 2.95, HBA 6, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1
InChIKey: OIUFXLNJYMIRPH-HWKANZROSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.5, ALogP 2.27, HBA 6, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1cccc(OCC2CC2)c1
InChIKey: JQFOZODSYNNKKM-MRXNPFEDSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.54, ALogP 2.41, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1cccc(OC2CCCC2)c1
InChIKey: MXPRTYOEKAEBHK-QGZVFWFLSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.56, ALogP 2.95, HBA 6, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1cccc(OCC(F)F)c1
InChIKey: WFVISUTVICMMMK-CQSZACIVSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.48, ALogP 2.27, 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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
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 of human dUTPase-mediated cell proliferation in HeLa S3 cells assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.56, ALogP 2.48, HBA 6, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1
InChIKey: MCNLOUKNJDKJSH-BAABZTOOSA-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 assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.47, ALogP 1.81, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1
InChIKey: VLAULFMSWJFSFA-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 = 20 nM (pChEMBL 7.699999809265137)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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: 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 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: 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 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO
InChIKey: RIZIZKAXSCVVSY-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.37, ALogP 1.82, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO
InChIKey: DYKLZYLZOHTNDU-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.42, ALogP 1.23, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: GIFRIPDQEDWYST-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.52, ALogP 2.97, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)NO)c1ccccc1
InChIKey: YSWINLJFFQMZJQ-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.47, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CSMSDQFQJKDBEB-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 418.49, ALogP 3.46, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)NO
InChIKey: HYLMOGQPCGXZDA-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.4, ALogP 1.86, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)NO
InChIKey: VKIRCTZZWNSTQN-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.45, ALogP 1.27, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: AOINDPPGFJRJDY-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.55, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: XZFMZWHIYIWGAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.98, ALogP 4.8, HBA 8, HBD 2, PSA 115.21, QED 0.3
Compound (SMILES): CCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: VGJRVAUEDBYNMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 582, ALogP 5.19, HBA 8, HBD 2, PSA 115.21, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FTBHGTXTGYLDBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.03, ALogP 5.58, HBA 8, HBD 2, PSA 115.21, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: RUEMCYBCUGHERT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 610.06, ALogP 5.97, HBA 8, HBD 2, PSA 115.21, QED 0.24
Compound (SMILES): CC(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)S(C)(=O)=O
InChIKey: XJMBQSMRJLKLBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 582, ALogP 5.19, HBA 8, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)S(C)(=O)=O
InChIKey: GCMJIBUKSLVDKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 596.03, ALogP 5.58, HBA 8, HBD 2, PSA 115.21, QED 0.26
Compound (SMILES): CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIKey: RSJIZNRDILNEMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 534.43, ALogP 4.43, HBA 8, HBD 2, PSA 115.21, QED 0.33
Compound (SMILES): CC(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O
InChIKey: SEXLNNKPTDAAAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 548.45, ALogP 4.82, HBA 8, HBD 2, PSA 115.21, QED 0.31
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O
InChIKey: UVBKNBPCVRBUTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD tagged EGFR cytoplasmic domain amino acid 669 to 1210 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD tagged HER2 cytoplasmic domain amino acid 676 to 1255 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 7.4 after 60 mins by HPLC analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 569 nM (pChEMBL 6.25)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]PDBu binding to PKCbeta C1A domain
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]PDBu binding to PKCbeta C1A domain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to PKCalpha C1A domain
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1
InChIKey: WFEWRCPZGFCBCS-RUDMXATFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.27, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): Cc1ccc(-c2n[nH]c(NC(=O)COc3ccccc3)n2)cc1
InChIKey: XAVFFESIMYECCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cccc(-c2n[nH]c(NC(=O)C(C)Oc3ccccc3)n2)c1
InChIKey: NJWVJCAQDXGCGY-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cccc(-c2n[nH]c(NC(=O)[C@@H](C)Oc3ccccc3)n2)c1
InChIKey: NJWVJCAQDXGCGY-CYBMUJFWSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: XKVQBJSJLKDYSE-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 216.24, ALogP 1.82, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: RNBOADGNRXNEPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 278.32, ALogP 3.03, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccc(Cl)cc1
InChIKey: OSWPTXKPJKLFMB-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 298.73, ALogP 3.38, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: BBOMCJYSCNFBOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.31, ALogP 2.73, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: FSGLHDPNBSOZED-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 309.33, ALogP 3.12, HBA 4, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: CSTYQIWGSKTVDI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.66, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN1C(=N)N[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)CC1=O
InChIKey: NJLBQDBNTWRZTM-IBGZPJMESA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2cccc(-c3cccnc3)c2)CC1=O
InChIKey: UXSBRZQVDSXACZ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 294.36, ALogP 2.35, HBA 3, HBD 2, PSA 69.08, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O
InChIKey: MLNWGLXMDFUREO-KRWDZBQOSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.41, ALogP 2.89, HBA 4, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2ccc(-c3cccc(C#N)c3)s2)CC1=O
InChIKey: DVRHLQBEXRCOIC-KRWDZBQOSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.41, ALogP 2.89, HBA 4, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2csc(-c3cccc(C#N)c3)c2)CC1=O
InChIKey: UZXJHBDQSPCDPL-KRWDZBQOSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.41, ALogP 2.89, HBA 4, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1
InChIKey: IKFZEHQGULJMKI-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.44, ALogP 2.78, HBA 4, HBD 2, PSA 69.08, QED 0.83
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 -100 mV holding potential by whole cell patch clamp analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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(=O)c1cc(-c3ccccn3)c(=O)n(C3CCCC3)c1)CC1(CCC1)O2
InChIKey: WRITUJLAWAHZDW-QGBCWPEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 646.83, ALogP 6.33, HBA 7, HBD 3, PSA 105.48, QED 0.18
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIKey: KSNAUJWJCQKJBU-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.57, ALogP 3.69, HBA 4, HBD 3, PSA 70.59, QED 0.61