lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23Cc4nc5cc([N+](=O)[O-])ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: NQQLLJHFCQUECW-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 20.32 nM (pChEMBL 7.690000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 27.71 nM (pChEMBL 7.559999942779541)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 32.76 nM (pChEMBL 7.489999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 33.44 nM (pChEMBL 7.480000019073486)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 67.44 nM (pChEMBL 7.170000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 22.25 nM (pChEMBL 7.650000095367432)
Descriptors: MW 415.54, ALogP 3.03, HBA 5, HBD 2, PSA 59.83, QED 0.64
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIKey: JJEQVMCXSWLAFG-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 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 389.45, ALogP 3.78, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(C)cc1
InChIKey: XLTAUYZYNOXGKZ-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 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 403.48, ALogP 4.09, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O
InChIKey: AQQXVKQWGGPPHH-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 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 327.38, ALogP 2.49, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NS(C)(=O)=O
InChIKey: PEWMYOGUIVOHOE-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 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 363.44, ALogP 1.9, HBA 5, HBD 1, PSA 81.7, QED 0.72
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: CFQFKSCYVRTOCO-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 439.53, ALogP 3.64, HBA 5, HBD 1, PSA 81.7, QED 0.52
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIKey: BRUMAFXUJDREAI-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 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 403.48, ALogP 3.82, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NC(=O)c1ccc(C)cc1
InChIKey: QMJNWCLUFNKUJE-DEOSSOPVSA-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 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 417.51, ALogP 4.13, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NC(C)=O
InChIKey: KGVPJOAAWWBOTJ-IBGZPJMESA-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 2.53, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NS(C)(=O)=O
InChIKey: BXVGHIDPEPREOP-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.46, ALogP 1.94, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: RDLZRDGONWXGAB-DEOSSOPVSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.56, ALogP 3.68, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccccc1
InChIKey: GKYAOKWOMSONDW-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 375.42, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: AHELQCUNRPOHQJ-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.45, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: VCXXRMRBSJAWIA-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 349.41, ALogP 1.81, HBA 4, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: MPOZOLBTFHJUBC-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.51, ALogP 3.55, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O)c1ccccc1
InChIKey: XXLWVDAYISNRTI-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.45, ALogP 3.73, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: OOUSNVIOISIYAN-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.48, ALogP 4.04, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O
InChIKey: KNBGWMZYQFXBFN-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 327.38, ALogP 2.44, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O
InChIKey: WHEVDQNIXVBCRX-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.44, ALogP 1.85, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: TVYPKYLSWYFBFL-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.53, ALogP 3.59, HBA 4, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO)c1ccccc1
InChIKey: KTDVXRMDSWQUCS-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
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: 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 = 3900 nM (pChEMBL 5.409999847412109)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 45 mins by microplate fluorometric analysis
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 454.55, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): C#Cc1cccc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)c1
InChIKey: TTXPPSWOWRTMRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human PC9 cells after 24 hrs by by Western blot analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 339.78, ALogP 4.03, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: XZFMZWHIYIWGAL-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 = 6.3 nM (pChEMBL 8.199999809265137)
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: 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 = 8.5 nM (pChEMBL 8.069999694824219)
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: 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 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: 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 = 14 nM (pChEMBL 7.849999904632568)
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: 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 = 7.1 nM (pChEMBL 8.149999618530273)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 2.9 nM (pChEMBL 8.539999961853027)
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: 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 = 4.1 nM (pChEMBL 8.390000343322754)
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: 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): 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: 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): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1
InChIKey: SZZQLORUXBEDRG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.44, ALogP 2.45, HBA 9, HBD 1, PSA 87.37, QED 0.51
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 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1-c1c[nH]nn1
InChIKey: RWKZEQIQKJMJPD-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 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 193.64, ALogP 2.43, HBA 2, HBD 1, PSA 41.57, QED 0.76
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6125 nM (pChEMBL 5.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to PKCalpha C1A domain
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to PKCalpha 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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: JPPHFYVLQWGUHT-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1
InChIKey: WFEWRCPZGFCBCS-RUDMXATFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 98680 nM (pChEMBL 4.010000228881836)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): O=C(C1CC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIKey: SOYQCTNJDRQSAF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 591.57, ALogP 4.56, HBA 9, HBD 1, PSA 104.44, QED 0.29
Compound (SMILES): COc1ccc2nnc(CNc3cc(C(F)(F)F)cc4ncc(N5CCN(C)CC5)nc34)n2n1
InChIKey: ZSQVQAHPLRMZGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 473.46, ALogP 2.46, HBA 10, HBD 1, PSA 96.6, QED 0.47
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccs6)nn45)c3n2)CC1
InChIKey: UOGJGFQTRIZZMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 525.56, ALogP 4.18, HBA 10, HBD 1, PSA 87.37, QED 0.37
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccsc6)nn45)c3n2)CC1
InChIKey: JXHUDKPVHFBGGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 525.56, ALogP 4.18, HBA 10, HBD 1, PSA 87.37, QED 0.37
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccco6)nn45)c3n2)CC1
InChIKey: GQMMVZYSASKWKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 509.5, ALogP 3.71, HBA 10, HBD 1, PSA 100.51, QED 0.38
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccccc6)nn45)c3n2)CC1
InChIKey: BRRVWGRMIMBOOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.54, ALogP 4.12, HBA 9, HBD 1, PSA 87.37, QED 0.37
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIKey: WVWSWKUFDDJZQL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 537.53, ALogP 4.26, HBA 9, HBD 1, PSA 87.37, QED 0.33
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccc(F)c6)nn45)c3n2)CC1
InChIKey: ITUKFAVUAOEAKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 537.53, ALogP 4.26, HBA 9, HBD 1, PSA 87.37, QED 0.33
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccc(Cl)c6)nn45)c3n2)CC1
InChIKey: CUFADVKFCUNODJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 553.98, ALogP 4.77, HBA 9, HBD 1, PSA 87.37, QED 0.33
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cnn(C)c6)nn45)c3n2)CC1
InChIKey: XLHSYMKXNVEBSR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.53, ALogP 2.85, HBA 11, HBD 1, PSA 105.19, QED 0.37
Compound (SMILES): Fc1ccc(-c2ccc3nnc(CNc4cc(C(F)(F)F)cc5ncc(N6CCOCC6)nc45)n3n2)cc1
InChIKey: QHKMZNBSSQVFQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 524.48, ALogP 4.34, HBA 9, HBD 1, PSA 93.36, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIKey: VBLYFELQWPIKAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 565.54, ALogP 4.17, HBA 9, HBD 1, PSA 104.44, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)C[C@H](C)O1
InChIKey: UVSVUCYFPJBDIT-IYBDPMFKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 552.54, ALogP 5.12, HBA 9, HBD 1, PSA 93.36, QED 0.3
Compound (SMILES): COC1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIKey: OXHCVVKWURVAEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 552.54, ALogP 5.12, HBA 9, HBD 1, PSA 93.36, QED 0.29
Compound (SMILES): C[C@@H](Oc1nc(C(F)(F)F)nc2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIKey: SETWYWQBTXSUSB-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 555.36, ALogP 6.42, HBA 7, HBD 1, PSA 77.75, QED 0.23
Compound (SMILES): C[C@@H](Oc1nc(C(F)(F)F)nc2ncc(-c3cnn(C)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIKey: CEIUKMLFYJLVKZ-SECBINFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 486.26, ALogP 6.03, HBA 6, HBD 0, PSA 65.72, QED 0.26