lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cc2c(NC(C)c3ccccc3)ncnc2s1
InChIKey: GROHRMFBORBVQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.47, ALogP 5.54, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIKey: ZDHNGLCAMDHDDN-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.47, ALogP 4.51, HBA 6, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@@H](CO)c3ccccc3)ncnc2s1
InChIKey: ZDHNGLCAMDHDDN-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.47, ALogP 4.51, HBA 6, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): COc1ccccc1-c1cc2c(NC(CO)c3ccccc3)ncnc2s1
InChIKey: ZDHNGLCAMDHDDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.47, ALogP 4.51, HBA 6, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): COC[C@@H](Nc1ncnc2sc(-c3ccccc3OC)cc12)c1ccccc1
InChIKey: HNJPFWCZWKABPR-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.5, ALogP 5.17, HBA 6, HBD 1, PSA 56.27, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H](C)c3ccc(F)cc3)ncnc2s1
InChIKey: MVWNHQVCPRDVLY-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.46, ALogP 5.68, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc2c(NCc3ccncc3)ncnc2s1
InChIKey: HBDOUFVMKNZUHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.43, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): COc1ccccc1-c1cc2c(NCc3cccnc3)ncnc2s1
InChIKey: CYMHTPZELLVORX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.43, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): COc1ccccc1-c1cc2c(NCc3ccccn3)ncnc2s1
InChIKey: KXVKQFSFLGKPSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 348.43, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): Brc1cc2c(NCc3ccccc3)ncnc2s1
InChIKey: CZOWLXVMRJKQOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.21, ALogP 4.07, HBA 4, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): C[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: VRNQAFKWBFDABH-SECBINFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 334.24, ALogP 4.63, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): C[C@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: VRNQAFKWBFDABH-VIFPVBQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.24, ALogP 4.63, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC(Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: VRNQAFKWBFDABH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 334.24, ALogP 4.63, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): OC[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: LDQRYJQKJHOYIO-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 350.24, ALogP 3.6, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): OC[C@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: LDQRYJQKJHOYIO-NSHDSACASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.24, ALogP 3.6, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): OCC(Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: LDQRYJQKJHOYIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.24, ALogP 3.6, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): COC[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: HDGOAQUIXZSRIO-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.27, ALogP 4.25, HBA 5, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): COC[C@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: HDGOAQUIXZSRIO-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.27, ALogP 4.25, HBA 5, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CC[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccc1
InChIKey: OQENDKCOJPNMNO-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 348.27, ALogP 5.02, HBA 4, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): C[C@@H](Nc1ncnc2sc(Br)cc12)c1ccc(F)cc1
InChIKey: VLFUENOYRUQMGT-MRVPVSSYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.23, ALogP 4.77, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Brc1cc2c(NCc3ccncc3)ncnc2s1
InChIKey: SSNOOYSAFIDADT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 3883 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.2, ALogP 3.46, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): Brc1cc2c(NCc3cccnc3)ncnc2s1
InChIKey: CWLTYTKSXGVKOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.2, ALogP 3.46, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): Brc1cc2c(NCc3ccccn3)ncnc2s1
InChIKey: LGKIRKDNCORECE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 7904 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.2, ALogP 3.46, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): C[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccn1
InChIKey: OSZBOEMUSHMTHQ-MRVPVSSYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 2079 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.23, ALogP 4.02, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Brc1cc2c(NCc3cccs3)ncnc2s1
InChIKey: RSXRHKPNAUVVRK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 326.24, ALogP 4.13, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): C[C@@H](Nc1ncnc2sc(Br)cc12)c1cccs1
InChIKey: VVKXLYRWCQIRQM-SSDOTTSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 340.27, ALogP 4.69, HBA 5, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Brc1cc2c(Nc3ccccc3)ncnc2s1
InChIKey: YSDNBZADBVLLKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc2c(NCc3cccs3)ncnc2s1
InChIKey: QPHDGMSNEOJVKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.47, ALogP 5.04, HBA 6, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H](C)c3cccs3)ncnc2s1
InChIKey: YDVIAGSHBLLFHC-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.5, ALogP 5.6, HBA 6, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): COc1ccccc1-c1cc2c(Nc3ccccc3)ncnc2s1
InChIKey: CLYVSRZWCPSKDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: DDDGSLANZIDSLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.85, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2ncnc3sc(-c4ccccc4OC)cc23)c1
InChIKey: IYTYCLFNTIYRQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.44, ALogP 5.09, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1ccccc1-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIKey: KUAZPPABFXYUGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.98, ALogP 7.48, HBA 6, HBD 1, PSA 56.27, QED 0.26
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1
InChIKey: YCOQYLKADDQPHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR expressed in baculovirus-infected insect Sf9 cells using biotinylating polyGluTyr as substrate after 1 hr by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.99, ALogP 6.02, HBA 6, HBD 2, PSA 90.46, QED 0.33
Compound (SMILES): C#Cc1cccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCC5)cc4)sc4ncnc2c34)c1
InChIKey: FMFFEKJMFLPAJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR expressed in baculovirus-infected insect Sf9 cells using biotinylating polyGluTyr as substrate after 1 hr by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 494.58, ALogP 5.2, HBA 6, HBD 2, PSA 90.46, QED 0.37
Compound (SMILES): OC[C@@H](Nc1ncnc2sc(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1
InChIKey: AYSUBAPTVMHHDG-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly(Glu:Tyr) 4:1 as substrate after 12 to 16 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.59, ALogP 3.91, HBA 7, HBD 3, PSA 73.31, QED 0.4
Compound (SMILES): OCCN1CCN(Cc2ccc(-c3cc4c(N[C@H](CO)c5ccccc5)ncnc4s3)cc2)CC1
InChIKey: KFXGCMOQRGMXNN-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly(Glu:Tyr) 4:1 as substrate after 12 to 16 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.65, ALogP 3.61, HBA 8, HBD 3, PSA 84.75, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1)N1CCN(CCO)CC1
InChIKey: AWKFPJUIZIXSKT-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly(Glu:Tyr) 4:1 as substrate after 12 to 16 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.63, ALogP 3.25, HBA 8, HBD 3, PSA 101.82, QED 0.34
Compound (SMILES): C[C@H](N)C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIKey: UMGYMAXDIGYRMA-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 40 mins by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.94, ALogP 5.51, HBA 6, HBD 2, PSA 73.06, QED 0.39
Compound (SMILES): C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIKey: POJRAIDOFSJODM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 40 mins by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 409.87, ALogP 5.79, HBA 5, HBD 1, PSA 47.04, QED 0.42
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CC5CCCN5)cc34)cc2Cl)c1
InChIKey: TWIUFSQIKGYUBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 40 mins by scintillation proximity assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.98, ALogP 5.91, HBA 6, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): Nc1cnc(C#Cc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cn1
InChIKey: WLEIXJUVTKOBDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 40 mins by scintillation proximity assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.96, ALogP 5.58, HBA 8, HBD 2, PSA 98.84, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: FSPHIOFNOMNIRC-WQRHYEAKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 5517 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.36, ALogP 2.95, HBA 5, HBD 1, PSA 59, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2)Oc2cc(O)ccc21
InChIKey: MRYRTTVACQMTDJ-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 3237 nM (pChEMBL 5.489999771118164)
Descriptors: MW 351.4, ALogP 3.48, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: JFLDOESXEQQPLB-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.43, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: PXAQGRIQPRFKND-WQRHYEAKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1/C(=C/c2ccncc2)Oc2cc(O)ccc21
InChIKey: MJUFOAKHQUTODI-QPEQYQDCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 2.4, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: OEDWPXPAOXLGQV-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 7899 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.39, ALogP 3.34, HBA 5, HBD 1, PSA 59, QED 0.65
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIKey: YYJRSQYLLCSWEQ-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.39, ALogP 3.25, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O
InChIKey: FLVZBUFTVBOTPA-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: FTUBSYAHZIJVKZ-JCMHNJIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: VYGBDEJXWHUVKT-YVLHZVERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: QACJXCXADOJAAW-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: MQVJEGMQKVDJJK-ZSOIEALJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O
InChIKey: OBFHLDQDSGMVTH-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.42, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: LNLRZAXYLVIPKL-SXGWCWSVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.32, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: ICYRWEQDPFNPRE-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 4.15, HBA 5, HBD 0, PSA 65.07, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN(C)C)ccc3C2=O)cc1
InChIKey: NOFSIMUUGOTRKN-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 3.25, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc1
InChIKey: FLQHOLJEJWYFMG-STZFKDTASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: YWHGWLVJNDHIIG-JCMHNJIXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCN(C)C)ccc3C2=O)cc1
InChIKey: SECCREJMPVMHTJ-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.42, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN(C)C)ccc3C2=O)cc(OC)c1OC
InChIKey: BJHZXLAYBFSGPK-ZDLGFXPLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 399.44, ALogP 3.27, HBA 7, HBD 0, PSA 66.46, QED 0.63
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: YDCOHZVNWJNAOQ-NDENLUEZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 425.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.46, QED 0.6
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: QMBDDIDQNMQRSU-BKUYFWCQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCCN(C)C)ccc3C2=O)cc(OC)c1OC
InChIKey: CEUNFQKQLDXCCA-ODLFYWEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 3.66, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIKey: GKGOKWXKCCVRJO-JCMHNJIXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 424.5, ALogP 4.08, HBA 6, HBD 0, PSA 68.31, QED 0.59
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O
InChIKey: UTVCDZCTKZXXDB-ULJHMMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 450.54, ALogP 4.62, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: UZWFCWJJWBZPHJ-BWAHOGKJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.56, ALogP 5.01, HBA 6, HBD 0, PSA 68.31, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: SSZUGUOHWXMKKZ-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.44, ALogP 4.21, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O
InChIKey: KDOSARFDQHLXCU-JCMHNJIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP 4.99, HBA 5, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O
InChIKey: VMSHYDGJFXDHLJ-KQWNVCNZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 3287 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.52, ALogP 4.47, HBA 6, HBD 0, PSA 68.31, QED 0.42
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O
InChIKey: JFUXZGZNINVQMA-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 4.15, HBA 5, HBD 0, PSA 65.07, QED 0.74
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)c(Cl)c1)C2=O
InChIKey: ISNHMCKIKZOYAT-ODLFYWEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.84, ALogP 3.91, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)c(Cl)c2)Oc2cc(O)ccc21
InChIKey: VMESENLSNGMGDT-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.85, ALogP 4.14, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O
InChIKey: HQJYIGWZKZCCJR-HMAPJEAMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.9, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)c(Cl)c1)C2=O
InChIKey: SVUJCXFPKNGSMJ-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.86, ALogP 4.3, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1Cl)C2=O
InChIKey: FLNCSPRFWULPAJ-GRSHGNNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 373.84, ALogP 3.91, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2Cl)Oc2cc(O)ccc21
InChIKey: BMRIEQZUPRITCT-JAIQZWGSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.85, ALogP 4.14, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1Cl)C2=O
InChIKey: GQBIZUJHDXOGIF-XKZIYDEJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.9, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1Cl)C2=O
InChIKey: BCONBDQETGHVDJ-JAIQZWGSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.86, ALogP 4.3, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AGXGPEHLCQUKNN-IZEXYCQBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 591.67, ALogP 4.05, HBA 7, HBD 6, PSA 172.56, QED 0.1
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHWIGVDBCGDSQD-URXFXBBRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 501.54, ALogP 2.39, HBA 6, HBD 7, PSA 183.56, QED 0.17
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)CCc1ccc(OCc2ccccc2)cc1
InChIKey: IUVPNCMZJKEEOP-VQIIKMDRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 695.82, ALogP 6.31, HBA 7, HBD 5, PSA 161.56, QED 0.06
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIKey: LNNUPVVINPNLMQ-DHLKQENFSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 515.57, ALogP 2.78, HBA 6, HBD 7, PSA 183.56, QED 0.16
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)ccc1N
InChIKey: WZXNZGDLXXYLLF-UNMCSNQZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 3.22, HBA 6, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc1N
InChIKey: PXCHMYHKPNRWSU-ZFWWWQNUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 1.56, HBA 5, HBD 5, PSA 147.54, QED 0.42
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1N
InChIKey: VKHXQOHDIBXTKK-ICSRJNTNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1N
InChIKey: HNWIOZGMMTUVKP-LSYYVWMOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.65, ALogP 4.29, HBA 6, HBD 5, PSA 152.33, QED 0.13
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
InChIKey: LWRHRPQZYICICQ-RXVVDRJESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.53, ALogP 2.63, HBA 5, HBD 6, PSA 163.33, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)ccc1N
InChIKey: OCOUSVQGBSKEJG-GJZGRUSLSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 435.53, ALogP 0.26, HBA 7, HBD 7, PSA 198.44, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1)C(=O)O
InChIKey: XQKJTIQPTVHBOT-JSGCOSHPSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.48, ALogP -0.36, HBA 6, HBD 8, PSA 209.44, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: JECKMXQKZJERLG-HKUYNNGSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 485.55, ALogP 0.02, HBA 8, HBD 8, PSA 218.67, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
InChIKey: APTWADNFJQRAKY-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.56, ALogP 0.7, HBA 6, HBD 9, PSA 225.23, QED 0.08
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: OTQCWZVXWLSOOK-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 1.95, HBA 5, HBD 3, PSA 107.44, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)c(N)c1
InChIKey: OCALHEHLWHLIPO-NRFANRHFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.48, ALogP 3.14, HBA 6, HBD 3, PSA 116.67, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1
InChIKey: HHXPGGQSVXLNLE-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.36, ALogP 1.27, HBA 6, HBD 4, PSA 127.67, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)CC(C)C)c(N)c1
InChIKey: HZNMRKXWWMZFAD-NSHDSACASA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 1.37, HBA 5, HBD 3, PSA 107.44, QED 0.56
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)OC)cc1N
InChIKey: UHCKZKWYXZBNHT-JTQLQIEISA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.34, ALogP 1.51, HBA 5, HBD 3, PSA 107.44, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(N)c1
InChIKey: ZPJSMONGVMASNL-VIFPVBQESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.37, ALogP -0.42, HBA 6, HBD 6, PSA 169.34, QED 0.13
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(N)c1
InChIKey: NWMMOGWPQJFLIW-LBPRGKRZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 0.25, HBA 6, HBD 4, PSA 133.46, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(N)c1
InChIKey: COPVCWOFXMSQCU-HNNXBMFYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 1.07, HBA 6, HBD 4, PSA 127.67, QED 0.48
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
InChIKey: AFFIXHMSBIOQPX-QHCPKHFHSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.49, ALogP 3.42, HBA 5, HBD 4, PSA 123.23, QED 0.27
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: QKWGWGPPWPQNFZ-INIZCTEOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.76, HBA 4, HBD 5, PSA 134.23, QED 0.45
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)c(N)c1
InChIKey: KRRCYWYWJMDVKF-NSHDSACASA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 322.37, ALogP -0.61, HBA 6, HBD 6, PSA 169.34, QED 0.13
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: QBEVLUKZLPOMES-RXVVDRJESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 455.56, ALogP 1.57, HBA 7, HBD 5, PSA 162.56, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)OCc1ccccc1
InChIKey: UCUJMXWHUSZEFR-OZXSUGGESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 3.67, HBA 6, HBD 4, PSA 136.54, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)O
InChIKey: FOWOQAULVRDYBB-LPHOPBHVSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 2.01, HBA 5, HBD 5, PSA 147.54, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: DQFIKNVMSSYTLN-URXFXBBRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 490.56, ALogP 2.39, HBA 7, HBD 5, PSA 156.77, QED 0.22
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: LIGNPLHIVYWXSV-IUDBTDONSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 589.7, ALogP 4.73, HBA 6, HBD 5, PSA 152.33, QED 0.1
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: RGOOEDGHYNFQAW-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.57, ALogP 0.7, HBA 7, HBD 7, PSA 198.44, QED 0.08