lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: TBD: TBD
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of the various kinases, a homogenous time-resolved fluorescence (HTRF) in vitro kinase assay was used. (Mathis, G., HTRF(R) Technology. J Biomol Screen, 1999. 4(6): p. 309-314; Alfred J. Kolb, Paul V. Kaplita, David J. Hayes, Young-Whan Park, Christine Pernell, John S. Major and Gerard Mathis, Drug Discovery Today, 1998, 3, 333-342.). For example for KDR, cKIT, FLT1, CSF1R and FTL3, purified enzyme was mixed with 0.5 μM N-biotinylated substrate (Biotin-Ahx-AEEEYFFLA-amide (SEQ. ID. 1)), various concentrations of inhibitor in reaction buffer (50 mM HEPES, pH 7.1, 10 mM MgCl2, 2 mM MnCl2, 0.1% BSA and 1 mM DTT, 40 μL final volume), ATP (1 mM final conc.) in a black 384-well plate. After 60 minutes incubation at room temperature, the reaction was quenched by addition of a buffered EDTA solution.
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of the various kinases, a homogenous time-resolved fluorescence (HTRF) in vitro kinase assay was used. (Mathis, G., HTRF(R) Technology. J Biomol Screen, 1999. 4(6): p. 309-314; Alfred J. Kolb, Paul V. Kaplita, David J. Hayes, Young-Whan Park, Christine Pernell, John S. Major and Gerard Mathis, Drug Discovery Today, 1998, 3, 333-342.). For example for KDR, cKIT, FLT1, CSF1R and FTL3, purified enzyme was mixed with 0.5 μM N-biotinylated substrate (Biotin-Ahx-AEEEYFFLA-amide (SEQ. ID. 1)), various concentrations of inhibitor in reaction buffer (50 mM HEPES, pH 7.1, 10 mM MgCl2, 2 mM MnCl2, 0.1% BSA and 1 mM DTT, 40 μL final volume), ATP (1 mM final conc.) in a black 384-well plate. After 60 minutes incubation at room temperature, the reaction was quenched by addition of a buffered EDTA solution.
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Enzyme Inhibtion Assay: To determine Aurora B activity of representative compounds of the invention, Active Aurora B enzyme (recombinant residues 1-344) and INCENP (recombinant GST fusion protein (Upstate)) were incubated in wells of a 384 well plate with biotinylted histone H3 peptide residues 1-21 (Upstate), 1 mM ATP, and various concentrations of inhibitors in a HEPES buffer, pH 7.4 containing MgCl2, sodium othrovanadate, and Triton X-100. After 1 hour, the reaction was stopped with EDTA and anti-phospho-histone H3 Europium Cryptate (Cis-Bio) and SA-APC (Phycolink, Prozyme) were added to detect the phosphopeptide. The amount of phosphorylation was determined by the time-resolved fluorescence ratio of signals at 665 nm and 615 nm.
Measurement: IC50 = 14.84 nM (pChEMBL 7.829999923706055)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Inhibtion Assay: To determine Aurora A and C activity of representative compounds of the invention, Active Aurora A or C enzyme was incubated in wells of a 384 well plate with biotinylated STK substrate-2 (Upstate), 1 mM ATP, and various concentrations of inhibitors in a Hepes buffer, pH 7.4 containing MgCl2, sodium othrovanadate, and Triton X-100. After 1 hour, the reaction was stopped with EDTA and anti-phospho-STK antibody Europium Cryptate (Upstate) and SA-XL665 (Upstate) were added to detect the phosphopeptide. The amount of phosphorylation was determined by the time-resolved fluorescence ratio of signals at 665 nm and 615 nm.
Measurement: IC50 = 3619.85 nM (pChEMBL 5.440000057220459)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibtion Assay: Assays (200 μL final volume) were carried out in NUNC polypropylene deep well plates in 50 mM potassium phosphate buffer, pH 7.4, using a microtiter plate shaker in a 37° C. incubator. Pooled human liver microsomes (BD Gentest, 50 μg/mL) were incubated with 5 concentrations of test compound (from 0.1 μM to 10 μM), 1 mM NADPH (Sigma), and 2 μM midazolam (Sigma). A constant amount of dimethylsulfoxide (1%) was added to the incubations with the test compounds, and each analysis was performed in duplicate. For preincubation experiments (Pre), the microsomes, test compounds, and NADPH were mixed and incubated 30 minutes before addition of midazolam. For coincubation experiments (Co), the compounds, microsomes, and midazolam were mixed and the reaction initiated by addition of NADPH to the wells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): Cc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1
InChIKey: UTRPHTRRWQYBMX-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 268.32, ALogP 2.82, HBA 6, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): CC/C=C\CCCCCCCCCC(=O)C(F)(F)F
InChIKey: HDXWQOOZLMZQJR-ARJAWSKDSA-N
Target: Esterase (SINGLE PROTEIN), Chilo suppressalis
UniProt: A3QR02
Assay: Inhibition of esterase in male Ostrinia nubilalis (European corn borer) antenna
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.36, ALogP 5.59, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CC/C=C\CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: VXHRRTDMUPBLQQ-ARJAWSKDSA-N
Target: Esterase (SINGLE PROTEIN), Chilo suppressalis
UniProt: A3QR02
Assay: Inhibition of esterase in male Ostrinia nubilalis (European corn borer) antenna
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 292.38, ALogP 5.99, HBA 1, HBD 0, PSA 17.07, QED 0.32
Compound (SMILES): CNC(=O)Oc1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1
InChIKey: MPGJVJWTKLDDFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Dual-site binding inhibition of AChE in Musca domestica (house fly) brain
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.37, ALogP 3.55, HBA 6, HBD 1, PSA 99.93, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(OCCCCOc2ccccc2[N+](=O)[O-])c1
InChIKey: JESWYQLJPQPZFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Dual-site binding inhibition of AChE in Musca domestica (house fly) brain
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 360.37, ALogP 3.55, HBA 6, HBD 1, PSA 99.93, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(OCCCCOc2ccc([N+](=O)[O-])cc2)c1
InChIKey: WDNHKZOQGLRCKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Dual-site binding inhibition of AChE in Musca domestica (house fly) brain
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 360.37, ALogP 3.55, HBA 6, HBD 1, PSA 99.93, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2)c1
InChIKey: IJJOXPDNQZXNLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Dual-site binding inhibition of AChE in Musca domestica (house fly) brain
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.34, ALogP 3.16, HBA 6, HBD 1, PSA 99.93, QED 0.45
Compound (SMILES): c1ccc(SSc2nc[nH]n2)cc1
InChIKey: KKOWQHRUIWUIQU-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 209.3, ALogP 2.6, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1ccc(SSc2nc[nH]n2)cc1
InChIKey: XBVZPIIVGBCOSK-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 223.33, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2Br)c(=O)o1
InChIKey: UKVVTGRDMHTGHD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 495.25, ALogP 5.91, HBA 7, HBD 0, PSA 60.92, QED 0.42
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: IQJZJDRGTMGVIU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: SFNOBZGELWNMAR-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.39
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: SXFCGFPFDFNHFH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 458.36, ALogP 3.76, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): COC(=O)/C=C/CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: HVIAOXAHSJYMKX-AATRIKPKSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.49, ALogP 3.69, HBA 9, HBD 0, PSA 87.22, QED 0.35
Compound (SMILES): CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2F)c(=O)o1
InChIKey: TWSSIRFHPXPZCF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.35, ALogP 5.28, HBA 7, HBD 0, PSA 60.92, QED 0.52
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: KHHGZSWLDAPGDU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: RKVPIRDXCMLWAC-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: WJOPEUUFXOPDOL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.91, ALogP 4.66, HBA 7, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: XFINMKOWPNMXCC-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 413.91, ALogP 3.65, HBA 9, HBD 0, PSA 87.22, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: XZZGBKMKJKCVDZ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 455.99, ALogP 4.82, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: WTCVZKZYBRBXRP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.44
Compound (SMILES): CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2Cl)c(=O)o1
InChIKey: NZOOFDDFIPDQLH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 450.8, ALogP 5.8, HBA 7, HBD 0, PSA 60.92, QED 0.47
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: IBQUOUKTVXDVEI-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.46, ALogP 4.15, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): COC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: WJMZUQLORLSMDN-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.43, ALogP 3.73, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIKey: WWFOQQIWOKJBSJ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.37, ALogP 4.48, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): CC1(C)C=Cc2c(O)cc(/C=C/c3ccc(O)cc3)cc2O1
InChIKey: ZBHQSIOZNUAOPF-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 synthesis using arachidonic acid substrate by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.35, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): Oc1ccc(/C=C/c2cccc(O)c2)cc1
InChIKey: UFGKEFGYNRJIGO-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc2ccccc2c1
InChIKey: WZYJDNGSKRVUPE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.19, ALogP 5.4, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1
InChIKey: LUBYVMXKSAURLT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.77, ALogP 5.05, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2ccccc2c1
InChIKey: BYCMCIFIKZHIRR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.29, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Br)c2)cccc1[N+](=O)[O-]
InChIKey: YGZFJEKSLROESA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.16, ALogP 3.92, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: KOKPPSWBLFTOPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.7, ALogP 3.95, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(F)c2)cccc1[N+](=O)[O-]
InChIKey: SSUWIKHINXMVLA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 292.24, ALogP 3.43, HBA 3, HBD 1, PSA 72.24, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2cccc3ccccc23)cccc1[N+](=O)[O-]
InChIKey: PVEPMZABJVMJCU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.32, ALogP 4.31, HBA 3, HBD 1, PSA 72.24, QED 0.58
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: ATRMCGMFUQBVPN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.15, ALogP 4.46, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIKey: VPYGCGLFZVMTRP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.29, ALogP 3.46, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)Nc1cccc2ccccc12
InChIKey: FWEMUPBSFQCOSI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.34, ALogP 4.49, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc2cccnc12
InChIKey: GKALFIBLJLALSQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.75, ALogP 4.53, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccccc1
InChIKey: NYSCQZARWVHQBE-DHZHZOJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.25, ALogP 3.72, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: RGEZPZWWPVZCIT-FMIVXFBMSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 in presence of NADPH measured at 2 sec intervals for 5 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 335.36, ALogP 3.46, HBA 5, HBD 1, PSA 70.75, QED 0.45
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): Cc1ccc(C)c(SC2=C(O)CC(COc3cccc4ccccc34)(c3ccccc3)OC2=O)c1
InChIKey: FOQWAGXEFKJLHZ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.6, ALogP 7.24, HBA 5, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCOc1ccc(OCC)c(SC2=C(O)CC(COc3cccc4ccccc34)(c3ccccc3)OC2=O)c1
InChIKey: SVPKNDUGSSIVMI-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 542.65, ALogP 7.42, HBA 7, HBD 1, PSA 74.22, QED 0.21
Compound (SMILES): O=C1OC(COc2cccc3ccccc23)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIKey: VHPZKOYUYOCTEE-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.57, ALogP 6.76, HBA 5, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): O=C1OC(COc2ccc3ccccc3c2)(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIKey: ASRZYWFJGVRMBK-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.55, ALogP 6.62, HBA 5, HBD 1, PSA 55.76, QED 0.33