lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CCC(C3)O4)c2)ncc1Cl
InChIKey: QNSVPWJRRFJFHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.1, ALogP 4.6, HBA 9, HBD 3, PSA 125.55, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CC4O)c2)ncc1Cl
InChIKey: XLCWUIJQDPUYAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 571.1, ALogP 4.19, HBA 9, HBD 4, PSA 136.55, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCC4CNCC43)c2)ncc1Cl
InChIKey: HVZHUYCJAOSSBB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 570.12, ALogP 4.03, HBA 9, HBD 4, PSA 128.35, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CNCC4C3)c2)ncc1Cl
InChIKey: WYRLDZNQPSAQEB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 570.12, ALogP 3.89, HBA 9, HBD 4, PSA 128.35, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3ccco3)c2)ncc1Cl
InChIKey: AQRHXRWJOUUDKH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.02, ALogP 5.57, HBA 8, HBD 3, PSA 126.22, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3cc4ccccc4[nH]3)c2)ncc1Cl
InChIKey: LBVKJYSNGDPIJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.09, ALogP 6.46, HBA 7, HBD 4, PSA 128.87, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N
InChIKey: YPGRIBJLIRWSAI-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 328.38, ALogP 2.28, HBA 4, HBD 2, PSA 130.75, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N
InChIKey: BHGWDQYMGNIUFJ-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.38, ALogP 2.43, HBA 4, HBD 2, PSA 130.75, QED 0.31
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIKey: DVKMARVBVWAAJU-KRWDZBQOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.39, ALogP 2.48, HBA 4, HBD 2, PSA 130.75, QED 0.32
Compound (SMILES): N=C(N)NCCCC[C@H]1C=C[C@H](CCc2ccc3ccccc3c2)N(CCCCNC(=N)N)C1=O
InChIKey: CNUGCOIAPXGYMM-UPVQGACJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 (unknown origin)
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.66, ALogP 3.07, HBA 3, HBD 6, PSA 144.11, QED 0.11
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2nc(-c3cccs3)ccc12)P(=O)(O)O
InChIKey: VPNJJZPHSUKAOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 402.27, ALogP 1.8, HBA 7, HBD 5, PSA 165.76, QED 0.4
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccc(F)cc1)CC2
InChIKey: ZDMFHFPYBPYLCX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.33, ALogP 2.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): N#Cc1ccc(NC2CCc3ccc(C(=O)NO)cc3C2)cc1Cl
InChIKey: VBBLVDIRGKUPNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.8, ALogP 3.3, HBA 4, HBD 3, PSA 85.15, QED 0.59
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccccn1)CC2
InChIKey: AEYZGBBUAPCNAU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ncccn1)CC2
InChIKey: JPOSGBAFUMSWBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.32, ALogP 1.56, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccccc3)n1)CC2
InChIKey: XQSZMEXRSABCGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 360.42, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(Cl)cc3)n1)CC2
InChIKey: DGOWMYIMGIQTSW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.86, ALogP 3.89, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccc(Cl)c3)n1)CC2
InChIKey: BLQDCUAHMUDLRG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.86, ALogP 3.89, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccccc3Cl)n1)CC2
InChIKey: QIBJLOFPNIEZGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.86, ALogP 3.89, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 361.41, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CN(c1nccc(-c2cccnc2)n1)C1CCc2ccc(C(=O)NO)cc2C1
InChIKey: DZFHQEGFDAYUAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.43, ALogP 2.65, HBA 6, HBD 2, PSA 91.24, QED 0.54
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(F)c1)CC2
InChIKey: ZACXBNMJKYCGEK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.4, ALogP 1.78, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(Cl)c1)CC2
InChIKey: WUJVMSTUBCBAMP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.85, ALogP 2.29, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=c1c(O)ccccc1O
InChIKey: ABNPYUDYGCGOTK-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta-oxygenase (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 138.12, ALogP 0.46, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIKey: FWKBFPFKHVTISW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccccc3Br)cs2)c1
InChIKey: YRJQBICCIJRESJ-BRJLIKDPSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 527.4, ALogP 5.51, HBA 9, HBD 1, PSA 107.47, QED 0.17
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: HDLABPAQQVOWQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 395.78, ALogP 3.93, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)C2=O
InChIKey: ANBBLLOZDHXSOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 391.81, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Br)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: KMESJSGTUSEKQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 456.68, ALogP 4.55, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(I)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: NKQYJODKLDGAIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503.68, ALogP 4.39, HBA 4, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Br)C2=O
InChIKey: SWSTUEFSLLHHRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-N-(4-{[(2- Chlorophenyl)amino]sulfonyl} phenyl )pyridine-2-carboxamide from human mGlu4 receptor after 30 mins by scintillation counting analysis
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 436.27, ALogP 4.21, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIKey: ZDRUKZASWZMRRR-GXHLCREISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 5.45, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN1CCCCC1
InChIKey: ZDRUKZASWZMRRR-FBCYGCLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 487.94, ALogP 5.45, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: LHHLPNVJMCVRGH-YVNNLAQVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.02, ALogP 5.75, HBA 8, HBD 2, PSA 101.5, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
InChIKey: LHHLPNVJMCVRGH-LSHDLFTRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 551.02, ALogP 5.75, HBA 8, HBD 2, PSA 101.5, QED 0.23
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1
InChIKey: UNTXLEZCEUSPFP-QNCXMEKNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 545.97, ALogP 4.46, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCOCC1
InChIKey: UNTXLEZCEUSPFP-RAFOXNIDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 545.97, ALogP 4.46, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HZBHTRUJNPPRNW-KAZCASEASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.94, ALogP 4.69, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): CN(C)C/C=C(/F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HZBHTRUJNPPRNW-PVYRDDNUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 503.94, ALogP 4.69, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCOCC1
InChIKey: NAHITMMJENLIPQ-LMXLVEHLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.91, ALogP 4.3, HBA 7, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN1CCOCC1
InChIKey: NAHITMMJENLIPQ-JJPRUIFNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 489.91, ALogP 4.3, HBA 7, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCCCC1
InChIKey: RFXHNJBBKBSDIB-GRKMDYAMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 544, ALogP 5.61, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCCCC1
InChIKey: RFXHNJBBKBSDIB-YBHWRHNVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 544, ALogP 5.61, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIKey: GYFJBUOSPWKVQK-GATIEOLUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 591.09, ALogP 7.2, HBA 8, HBD 2, PSA 101.5, QED 0.19
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN1CCCCC1
InChIKey: GYFJBUOSPWKVQK-OPEKNORGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 591.09, ALogP 7.2, HBA 8, HBD 2, PSA 101.5, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: YGVOTPAIXFJINL-AFPJDJCSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 554, ALogP 6.11, HBA 7, HBD 2, PSA 88.61, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
InChIKey: YGVOTPAIXFJINL-LSFURLLWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 554, ALogP 6.11, HBA 7, HBD 2, PSA 88.61, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: DJAMFWBXWBHEQD-YVNNLAQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.02, ALogP 6.27, HBA 8, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
InChIKey: DJAMFWBXWBHEQD-LSHDLFTRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 551.02, ALogP 6.27, HBA 8, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: CPKOOPNFOWNEFT-UKWGHVSLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 514, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
InChIKey: CPKOOPNFOWNEFT-AWQFTUOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 514, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: DKOJJTJTHLDNCA-APSNUPSMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 474.33, ALogP 4.5, HBA 6, HBD 2, PSA 79.38, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
InChIKey: DKOJJTJTHLDNCA-FRKPEAEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.33, ALogP 4.5, HBA 6, HBD 2, PSA 79.38, QED 0.49
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCCO[C@@H]12
InChIKey: GZRDWAATBYKNGI-FTRWYGJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.39, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: GZRDWAATBYKNGI-QINHECLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.39, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCCO[C@@H]12
InChIKey: RYCBSDWTFORSET-YYWHXJBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.42, ALogP 2.2, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12
InChIKey: RYCBSDWTFORSET-UIFIKXQLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.42, ALogP 2.2, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: QSFQLALULVEZLV-MDZRGWNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.37, ALogP 2.37, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: DMNHLGOPJBTFQJ-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 369.4, ALogP 2.76, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@@]12CCCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: DMNHLGOPJBTFQJ-RLLQIKCJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.4, ALogP 2.76, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: AKPKNEUYQSSFLE-MDZRGWNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.44, ALogP 3.08, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: RXAQLIJYNSBTGG-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.46, ALogP 3.47, HBA 6, HBD 1, PSA 69.73, QED 0.76
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: XKHSLMZGDKHDCD-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.85, ALogP 3.27, HBA 6, HBD 1, PSA 78.96, QED 0.81
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: CZWAIHBNPBVKHE-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.92, ALogP 3.99, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: GSCCUTTXDDVRHC-JBACZVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.85, ALogP 4.02, HBA 5, HBD 1, PSA 66.07, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: YYSIZDVURBDWGB-JBACZVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.92, ALogP 4.73, HBA 5, HBD 1, PSA 56.84, QED 0.73
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: BDQZBWJOZWIRHU-BVSLBCMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 375.43, ALogP 3.1, HBA 6, HBD 1, PSA 89.86, QED 0.83
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: BVIMFRJFUFNRFW-BVSLBCMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.5, ALogP 3.81, HBA 6, HBD 1, PSA 80.63, QED 0.8
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: FAYFYCHHIWTMHI-WDSOQIARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.39, ALogP 2.01, HBA 7, HBD 1, PSA 91.85, QED 0.84
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: OGUAJEJFUMYZND-WDSOQIARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 368.46, ALogP 2.73, HBA 7, HBD 1, PSA 82.62, QED 0.83
Compound (SMILES): Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cnn1C
InChIKey: AFNFIUZWTROPRZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.41, ALogP 3.31, HBA 7, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): Cc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: HCTLYQUKCDMZSK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.41, ALogP 3.31, HBA 7, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): Cn1cc(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cn1
InChIKey: ZTIINHYISLWHNP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 467.38, ALogP 3, HBA 7, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): Cc1nn(C)c(CC(C)C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: FHFKEHHLTWJRPV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.52, ALogP 4.51, HBA 7, HBD 2, PSA 92.15, QED 0.46
Compound (SMILES): Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C
InChIKey: WKTSLVQYGBHNRV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.52, ALogP 4.51, HBA 7, HBD 2, PSA 92.15, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(N3CCNCC3)c2)cc1Cl
InChIKey: TWZBEFAJLNTVPQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.45, ALogP 4.22, HBA 6, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C3CCNCC3)c2)cc1Cl
InChIKey: DXXLBIFNGOCDOY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.46, ALogP 5.28, HBA 5, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl
InChIKey: GQRWEJRYCBEXLY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.46, ALogP 3.96, HBA 7, HBD 1, PSA 83.36, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#Cc2cncn2C)cc1Cl
InChIKey: HRDRGKYWBZQBNT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.34, ALogP 3.28, HBA 6, HBD 1, PSA 81.81, QED 0.64
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#CCN2CCN(C)CC2)cc1Cl
InChIKey: CLOBAMHBWVBOPE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 470.43, ALogP 2.74, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: REQUPDWBGITKAD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.46, ALogP 3.32, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1
InChIKey: HXJGJUMJLVMARG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.57, ALogP 2.02, HBA 6, HBD 1, PSA 70.47, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: IACHGHVEEMFILS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.47, ALogP 4.81, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCC2CCN(C)CC2)cc1
InChIKey: OOJBGWHNVNUTAW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.58, ALogP 3.5, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl
InChIKey: RAHQJHPEIGTWAB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.44, ALogP 4.47, HBA 5, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCC2CCNCC2)cc1
InChIKey: HSZRKOPMCINGBW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.55, ALogP 3.16, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIKey: DEHACURWPDGJEE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.5, ALogP 5.2, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIKey: GVYHLYWBDITGOO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.61, ALogP 3.89, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl
InChIKey: HSOMIGKQLPWDCK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.47, ALogP 4.86, HBA 5, HBD 2, PSA 76.02, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1
InChIKey: SEWQUULKELVECC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.58, ALogP 3.55, HBA 5, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIKey: HYCYVOACBCVPJA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.15, ALogP 3.93, HBA 4, HBD 0, PSA 55.2, QED 0.75