lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[S+]([O-])C1c2ccccc2-c2ccccc21)NCCO
InChIKey: BUEADTXXLOLAMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 1.61, HBA 3, HBD 2, PSA 72.39, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: IJIIWVZPFWPDBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.45, ALogP 3.37, HBA 2, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=C(C[S+]([O-])C1c2ccccc2-c2ccccc21)N1CCNCC1
InChIKey: SIPMFBTYXQUVLF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 1.94, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=O)C[S+]([O-])C2c3ccccc3-c3ccccc32)CC1
InChIKey: NSGTXPDWQWRIGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 2.2, HBA 3, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): NC(=O)CNC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: OZEGNMQUDMNARM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 1.11, HBA 3, HBD 2, PSA 95.25, QED 0.8
Compound (SMILES): C[C@H](NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: DFZYLSWTLNVARY-GNDHZGTQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 1.5, HBA 3, HBD 2, PSA 95.25, QED 0.81
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: MRYUWFABNNNLOY-JMTKMGNOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 0.47, HBA 4, HBD 3, PSA 115.48, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: OQMNPSFTZRQTTN-WFFHQLTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 1.98, HBA 3, HBD 1, PSA 86.46, QED 0.84
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: ACDVIHRBYWUYPZ-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 462.54, ALogP 3.53, HBA 10, HBD 0, PSA 96.95, QED 0.34
Compound (SMILES): COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIKey: FDSDLKQVKLJTNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 433.49, ALogP 3.27, HBA 9, HBD 0, PSA 84.06, QED 0.37
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIKey: SMJCNDZHMUKNNK-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.52, ALogP 3.83, HBA 9, HBD 0, PSA 84.06, QED 0.35
Compound (SMILES): Cc1csc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)c1
InChIKey: JNNIYZXJZPEHOP-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.47, ALogP 4.11, HBA 7, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): Cc1ccc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)s1
InChIKey: KQXCXQZMDWFXKY-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.47, ALogP 4.11, HBA 7, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ccn(-c3cnn(C)c3)c(=O)c21
InChIKey: PEUAHYDTRUVITP-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 371.4, ALogP 2.47, HBA 8, HBD 0, PSA 83.42, QED 0.49
Compound (SMILES): COc1cnc2ccc(Cn3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1
InChIKey: JMZOGNSTUZDDRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.39, ALogP 3.47, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1
InChIKey: XWYFHGITNSOOBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.44, ALogP 3.48, HBA 8, HBD 0, PSA 84.06, QED 0.34
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1
InChIKey: NKKSQKKEWMSMOE-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.47, ALogP 4.04, HBA 8, HBD 0, PSA 84.06, QED 0.33
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1
InChIKey: MOPSJMVERRFXAX-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.47, ALogP 4.04, HBA 8, HBD 0, PSA 84.06, QED 0.33
Compound (SMILES): O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2F)c1
InChIKey: OPNOKMCPQWTTTB-MOSHPQCFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 406.39, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: FLWYTHWMIDUSGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.61, ALogP 3.84, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: DNVTUOZKJXLMMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.64, ALogP 4.23, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cn1c2c(c3cc(C(=O)NCCCC(=O)NC4CC4)ccc31)CC(C1CCOCC1)CC2
InChIKey: TUAPMXUWLPZNSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 437.58, ALogP 3.5, HBA 4, HBD 2, PSA 72.36, QED 0.65
Compound (SMILES): CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: LBJXQEHAPRESNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.56, ALogP 3.06, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: MAAGUWONZDCLSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CN(CCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: LIIPJRGDIBVXJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: LYYAOAAEQUTERQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.57, ALogP 3.31, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: LBJXQEHAPRESNJ-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 423.56, ALogP 3.06, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIKey: LBJXQEHAPRESNJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.56, ALogP 3.06, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: MAAGUWONZDCLSO-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIKey: MAAGUWONZDCLSO-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: LYYAOAAEQUTERQ-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 425.57, ALogP 3.31, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CCN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: NTDCJCJMRHYSCZ-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 469.63, ALogP 3.06, HBA 5, HBD 2, PSA 83.8, QED 0.59
Compound (SMILES): CN(CCCC(=O)NC1COC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: BNCFWLUICYMZFR-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 467.61, ALogP 3.08, HBA 5, HBD 1, PSA 72.8, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1)[C@H](CO)CCC(=O)NCCF
InChIKey: LHROVEQUEJTMFN-CTNGQTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 487.62, ALogP 3.01, HBA 5, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): CCNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: GMNVCBCXIRKAHE-CTNGQTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 469.63, ALogP 3.06, HBA 5, HBD 2, PSA 83.8, QED 0.62
Compound (SMILES): CNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: SUYLSHGQFVSWSI-QUCCMNQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 455.6, ALogP 2.67, HBA 5, HBD 2, PSA 83.8, QED 0.67
Compound (SMILES): CN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: OOZZVLXSPKRQAW-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 455.6, ALogP 2.67, HBA 5, HBD 2, PSA 83.8, QED 0.64
Compound (SMILES): CN(CCCC(=O)NCC#N)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: GUNCOSCOXDDNME-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 450.58, ALogP 3.2, HBA 5, HBD 1, PSA 87.36, QED 0.66
Compound (SMILES): CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: CKVUEKONYMDGRB-JMOBQWKXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.48, ALogP 1.52, HBA 5, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc(C)cc3)S2)cc1
InChIKey: PQGARNZYTDVCQH-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)cc1
InChIKey: AXGKFIADIVDXKP-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): CCCOc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: RLINKXGUPVHWEW-AQTBWJFISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 353.44, ALogP 4.55, HBA 4, HBD 0, PSA 47.89, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Br)cc3)=NC2=O)cc1
InChIKey: GYVUTWJLZBIQKO-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.26, ALogP 4.52, HBA 3, HBD 0, PSA 38.66, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(F)cc3)=NC2=O)cc1
InChIKey: HVWOVGHLFFOCPG-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.35, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(Cl)c3)=NC2=O)cc1
InChIKey: PBKUWOLTZWHWGA-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccccc3Cl)=NC2=O)cc1
InChIKey: ZQCKYXFWWIGTLG-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C(=O)c4ccccc4)cc3)=NC2=O)cc1
InChIKey: AQSNJWYJDKXLHH-QNGOZBTKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.47, ALogP 4.99, HBA 4, HBD 0, PSA 55.73, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc([N+](=O)[O-])c(O)c3)=NC2=O)cc1
InChIKey: SDEFMPKBVQYCMW-NVNXTCNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.36, ALogP 3.37, HBA 6, HBD 1, PSA 102.03, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)=NC2=O)cc1
InChIKey: SXNLTIPSSRLGEY-MSXFZWOLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.61, ALogP 5.91, HBA 4, HBD 1, PSA 67.76, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: RGVOLMPBOYIPLW-ATVHPVEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.44, ALogP 4.1, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(NC(=O)CCc4ccccc4)cc3)=NC2=O)cc1
InChIKey: UDFDMIGIVRAPJE-QJOMJCCJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.54, ALogP 5.33, HBA 4, HBD 1, PSA 67.76, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc4ccccc4c3)=NC2=O)cc1
InChIKey: JQWPSUIXKSIMCL-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.42, ALogP 4.91, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc4ccccc4c3)=NC2=O)cc1O
InChIKey: PPFNBSFSOSDJEE-ODLFYWEKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.42, ALogP 4.62, HBA 4, HBD 1, PSA 58.89, QED 0.69
Compound (SMILES): CCCOc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: QXPQNMORXNOKSB-ATVHPVEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.86, ALogP 5.19, HBA 3, HBD 0, PSA 38.66, QED 0.69
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1cccc(Oc2ccccc2)c1
InChIKey: VMXJEYKZNVUTKS-ZHZULCJRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.88, ALogP 6.19, HBA 3, HBD 0, PSA 38.66, QED 0.5
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: VJRCUCISRNRACK-ZHZULCJRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.88, ALogP 6.19, HBA 3, HBD 0, PSA 38.66, QED 0.5
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: YUCHTRMJODWAEZ-STZFKDTASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.91, ALogP 5.98, HBA 3, HBD 0, PSA 38.66, QED 0.49
Compound (SMILES): COc1ccc2cc(/C=C3\SC(c4ccc(Cl)cc4)=NC3=O)ccc2c1
InChIKey: LRXVSGVAHQRCJS-ODLFYWEKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.87, ALogP 5.56, HBA 3, HBD 0, PSA 38.66, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)c2ccccc12
InChIKey: RLYZDXSSRNIPEN-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.87, ALogP 5.56, HBA 3, HBD 0, PSA 38.66, QED 0.56
Compound (SMILES): CCCOc1ccc(/C=C2\SC(c3ccc(OC)cc3)=NC2=O)cc1
InChIKey: CHKNMFFGUVTJPC-AQTBWJFISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 353.44, ALogP 4.55, HBA 4, HBD 0, PSA 47.89, QED 0.72
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)c4ccccc34)S2)cc1
InChIKey: KPGMLWIIJNGLCD-MOSHPQCFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.45, ALogP 4.92, HBA 4, HBD 0, PSA 47.89, QED 0.61
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc4ccccc4c3)S2)cc1
InChIKey: FKRIMJVQTVUJFA-UYRXBGFRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 345.42, ALogP 4.91, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3cc4ccccc4[nH]3)S2)cc1
InChIKey: HRIYEJMIVKQRHZ-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.4, ALogP 4.24, HBA 3, HBD 1, PSA 54.45, QED 0.73
Compound (SMILES): O=C1N=C(c2ccc(Oc3ccccc3)cc2)S/C1=C\c1ccc2ccccc2c1
InChIKey: AFADLJBJOCJUFR-ULJHMMPZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.49, ALogP 6.69, HBA 3, HBD 0, PSA 38.66, QED 0.35
Compound (SMILES): O=C1N=C(c2ccc(Oc3ccccc3)cc2)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: YKWQTLFDMFHKRG-XHPQRKPJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.53, ALogP 7.33, HBA 4, HBD 0, PSA 47.89, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Oc4ccccc4)cc3)=NC2=O)c2ccccc12
InChIKey: DIMLAMBTNWWDQC-UQQQWYQISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.52, ALogP 6.7, HBA 4, HBD 0, PSA 47.89, QED 0.33
Compound (SMILES): O=C1N=C(c2ccc3ccccc3c2)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: VWSAPQWMTMENNE-JLPGSUDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.49, ALogP 6.69, HBA 3, HBD 0, PSA 38.66, QED 0.35
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc4ccccc4c3)=NC2=O)c2ccccc12
InChIKey: ZMKAGQGRNNDQML-HAHDFKILSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.48, ALogP 6.06, HBA 3, HBD 0, PSA 38.66, QED 0.4
Compound (SMILES): O=C1N=C(c2ccc3ccccc3c2)S/C1=C\c1ccc2[nH]ccc2c1
InChIKey: ZNRDDZVNCSEYGW-NDENLUEZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.43, ALogP 5.38, HBA 2, HBD 1, PSA 45.22, QED 0.49
Compound (SMILES): COc1ccc(/C(C)=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: YKGPOYMRORJVEM-LGMDPLHJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C(C)=C2\SC(c3ccc(N)cc3)=NC2=O)cc1
InChIKey: MHLOBOPVOQOLGQ-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.41, ALogP 3.73, HBA 4, HBD 1, PSA 64.68, QED 0.69
Compound (SMILES): CONC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: OOVMTVFAEVACQP-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 441.57, ALogP 3.24, HBA 5, HBD 1, PSA 72.8, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(/C=N/O)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: FGLDVWQEBUVALV-AFUMVMLFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.55, ALogP 2.82, HBA 9, HBD 2, PSA 103.81, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: QJOLFMLQXIPTTF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.53, ALogP 2.89, HBA 8, HBD 1, PSA 95.01, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1
InChIKey: CGEOTWGXFRJZLW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.52, ALogP 3.02, HBA 7, HBD 1, PSA 71.22, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(N)=O)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: CXCXNZWXDOVZBA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.55, ALogP 2.12, HBA 8, HBD 2, PSA 114.31, QED 0.62
Compound (SMILES): CNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
InChIKey: VCLDLBGMMXCQJL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.59, ALogP 2.74, HBA 8, HBD 2, PSA 83.25, QED 0.6
Compound (SMILES): CC(O)c1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
InChIKey: JZAIDLUIAGRFMY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.58, ALogP 3.07, HBA 8, HBD 2, PSA 91.45, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: FGBBAYDBFFBOCR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.55, ALogP 2.51, HBA 8, HBD 2, PSA 91.45, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: RRNINKNJSOMCSD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 2.71, HBA 8, HBD 2, PSA 108.52, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnco5)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: PSWIPMICOQJHRP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.57, ALogP 3.67, HBA 9, HBD 1, PSA 97.25, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(C)c5)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: WKKLEERAKHQFTN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 89.04, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cncn5C)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: SYZBPKURKLVKGY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 89.04, QED 0.46
Compound (SMILES): Cc1c(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cnn1C
InChIKey: HCDXOVUMIOIELK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.64, ALogP 3.73, HBA 9, HBD 1, PSA 89.04, QED 0.45
Compound (SMILES): CC(C)CCn1cc(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cn1
InChIKey: LLSACPYCBRAUIJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.72, ALogP 4.93, HBA 9, HBD 1, PSA 89.04, QED 0.34
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5ccnn5C)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: NDJAPUTXCKBOMQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 89.04, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(Cc6ccccc6)c5)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: ZNZJOKVVRNTGRH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 563.71, ALogP 4.93, HBA 9, HBD 1, PSA 89.04, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: SPKYRBCACGSJOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 902.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: ICADOZGMHMZBEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NBCJLBREZDSSBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 159.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1ccncc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: YNPWPCIYPGTMBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: FHZHGMCMPLAIMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2264 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.53, ALogP 4.7, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): O=C(Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1)Nc1ccccn1
InChIKey: BVHKYUKBOGXMRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1)Nc1cccnc1
InChIKey: JGEMKKMKVJVVKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 397.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: DJMRKPUZZUDMFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: ZLXLUDPOWFEMCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 399.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: CKLPMHPQYVCYLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: KHZXHSDJSMNYBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1ccncc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: ZKFSEJHRACMHEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: DOQRWMBJOSFWPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.53, ALogP 4.7, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): O=C(Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1)Nc1ccccn1
InChIKey: VSCOHVYQNPSUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: RNLGICBUTDKAAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: NXQBRORDMXGPPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): c1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: AMIUKHHHHJYBCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.39, ALogP 3.05, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)no4)c3)c2cc1OC
InChIKey: QRTAGSYRJMSPHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 463.49, ALogP 5.37, HBA 8, HBD 2, PSA 120.63, QED 0.39
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c3)c2cc1OC
InChIKey: IFXAOWUQOMSUJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 462.51, ALogP 5.03, HBA 8, HBD 2, PSA 112.42, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)c2cc1OC
InChIKey: PKTRVWCEEGNMJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.54, ALogP 5.11, HBA 8, HBD 2, PSA 112.42, QED 0.4