lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC
InChIKey: YYPKOMNJRZRWIC-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.46, ALogP 2.48, HBA 8, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): O=c1[nH]n2ccccc2c1Br
InChIKey: UVTOQVBDNLWPLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 213.03, ALogP 1.39, HBA 2, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): COC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: KYUYCTKUEHJRCI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.31, ALogP 3.89, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): CCc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: FOXLXMLEOCIUHE-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 357.85, ALogP 3.75, HBA 5, HBD 2, PSA 66.07, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: XRAMQMPTFUGPMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.35, ALogP 2.48, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1ccc(/C=N/Nc2snc(SC)c2C#N)cc1OC
InChIKey: ZBKLKXXWAJJABZ-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.43, ALogP 3.2, HBA 8, HBD 1, PSA 79.53, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
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): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C)c2)c1
InChIKey: HCNIBOQWDVOZKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.47, ALogP 5.17, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N
InChIKey: IYHNFVWLUSPIBF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1
InChIKey: ZQVQTUFEKLITNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.57, ALogP 0.99, HBA 9, HBD 2, PSA 117.41, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: XEZBAUXNVJCZGE-VIZOYTHASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.27, ALogP 2.33, HBA 7, HBD 4, PSA 136.67, QED 0.33
Compound (SMILES): CC(C)Cn1c(N)nc2c(F)cc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: AKWVKIGCMCHYJT-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.49, ALogP 5.6, HBA 6, HBD 1, PSA 61.14, QED 0.41
Compound (SMILES): NC(=O)c1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cncc2s1
InChIKey: DWHOVKRIZFMOSJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.31, ALogP 5.1, HBA 3, HBD 1, PSA 55.98, QED 0.62
Compound (SMILES): Cc1ccc(F)c(-c2ccc3nnc(N)n3c2)c1
InChIKey: XLXFTYZLDQSWSY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.26, ALogP 2.43, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1
InChIKey: FMPKTXNCNJCHCC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): OCCCn1cnc(-c2ccccc2)c1-c1ccncc1
InChIKey: ULSIWAGDPRIVCH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 2.99, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cc(C=C(C#N)c2n[nH]c(N)c2C#N)ccc1O
InChIKey: WCAKSXQRFBVWDG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.28, ALogP 1.64, HBA 6, HBD 3, PSA 131.74, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC5CC5)c4)n[nH]c2-3)CC1
InChIKey: UTQPKPHUIMHAAN-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.63, ALogP 4.23, HBA 5, HBD 1, PSA 44.39, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(N)cc2)c2cnoc12
InChIKey: PZZGDHAAAAALDY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.26, ALogP 3.09, HBA 4, HBD 1, PSA 61.28, QED 0.7
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccc(Cl)cc5o4)cc3)c1)CNC2=O
InChIKey: KXPWWMPXNUOYOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.91, ALogP 4.86, HBA 6, HBD 3, PSA 102.41, QED 0.35
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1c[nH]c2ccccc12
InChIKey: QKWVMNHEYIXJMJ-VCHYOVAHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine production after 5 mins by spectrophotometry in presence of H2O2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 275.31, ALogP 3.49, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): Cc1nsc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: OVAOLAMUWIEEIO-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 210.21, ALogP 0.99, HBA 4, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1
InChIKey: AMEJAXGXJBKLDC-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.92, ALogP 4.5, HBA 7, HBD 2, PSA 62.31, QED 0.66
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(N3CC4COCC4C3)cc12
InChIKey: VEZQCXWMPWTPJL-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.42, ALogP 2.75, HBA 6, HBD 2, PSA 92.27, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: JJTYLBBKGQOISV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.49, ALogP 4.14, HBA 7, HBD 2, PSA 106.95, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)NCCOCCOCCN)[nH]c12
InChIKey: IXUVJFBUVNKVQJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 600.16, ALogP 6.68, HBA 5, HBD 3, PSA 98.6, QED 0.12
Compound (SMILES): O=C(Nc1nc2c(O)cccc2s1)Nc1ccccc1-c1ccccc1
InChIKey: FWQLGWJRPGEROE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.43, ALogP 5.31, HBA 4, HBD 3, PSA 74.25, QED 0.46
Compound (SMILES): Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3ccc(N)nc3n2)cc1
InChIKey: GZAQDFYUURXJSL-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.28, ALogP 1.36, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-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 > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): CCOCC(C)Oc1cccc2[nH]nc(N)c12
InChIKey: NKBWVNORZJNFAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.29, ALogP 1.95, HBA 4, HBD 2, PSA 73.16, QED 0.83
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(N)=O
InChIKey: YSHJWLHOMKRSRH-ZPHPHTNESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.31, ALogP 2.48, HBA 5, HBD 2, PSA 98.05, QED 0.78
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): NC(=O)c1sc2ccc(Cl)c(Cl)c2c1NC(=O)c1ccc(Cl)cc1
InChIKey: YKJSWMAVAKRUAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.69, ALogP 5.21, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): COc1cc(C=C2SC(=O)NC2=O)ccc1O
InChIKey: KAICHBSRWFIESE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: MXWNAKAKRLXDQK-JZJYNLBNSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.48, HBA 3, HBD 1, PSA 52.9, QED 0.7
Compound (SMILES): O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1
InChIKey: HXDDWVMJYDULAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.27, ALogP 4.52, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): O=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1
InChIKey: MHRZYVYAAMLZJC-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.48, ALogP 2.34, HBA 4, HBD 4, PSA 108.04, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)cnc2[nH]1
InChIKey: PPCNMZPSQZFFGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 211.22, ALogP 1.92, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1[nH]nc2c1CCC2
InChIKey: SDPIVLIBDDEFHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.74, ALogP 2.73, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: AOFGEEDOUASHKV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.38, ALogP 3.04, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CCc1nc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O
InChIKey: ULVWJFBHQIXEPE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.29, ALogP 1.7, HBA 5, HBD 1, PSA 77.52, QED 0.87
Compound (SMILES): CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: OMFCAHNZXJTJSI-MHWRWJLKSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 286.36, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(F)c1
InChIKey: SBFPHSVZEXSHTL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1
InChIKey: LWAKZCIYRXJCJV-LHLOQNFPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.45, ALogP 3.89, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: HMBDNAGIIDHKKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.54, ALogP 4.39, HBA 8, HBD 1, PSA 95.28, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(=O)O)cc2)n1
InChIKey: XBDMVBZCUOVOQX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 485.54, ALogP 5, HBA 6, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): COc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)c(OC)c1
InChIKey: QUZYEJUYJAWLOF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 2.05, HBA 7, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): Fc1cccc(CNc2ncnc3[nH]cnc23)c1
InChIKey: YCDLTWDQNHQKPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.25, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1C
InChIKey: VQVNQUVGIDYCOK-UQQQWYQISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 3.78, HBA 6, HBD 1, PSA 105.14, QED 0.66
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-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 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: GZNPUNBLLSKMIS-YBFXNURJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 402.5, ALogP 3.21, HBA 7, HBD 2, PSA 94.89, QED 0.49
Compound (SMILES): O=c1/c(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12
InChIKey: AUGLTWDBBOMCGG-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.33, ALogP 1.98, HBA 9, HBD 1, PSA 140.88, QED 0.42
Compound (SMILES): C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: UNEUVJKBKMVWKT-ASFOJOQISA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  25490 nM (pChEMBL 4.593999862670898)
Descriptors: MW 315.35, ALogP 2.63, HBA 7, HBD 2, PSA 83.25, QED 0.58
Compound (SMILES): COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC
InChIKey: YYPKOMNJRZRWIC-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.46, ALogP 2.48, HBA 8, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): O=c1[nH]n2ccccc2c1Br
InChIKey: UVTOQVBDNLWPLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 213.03, ALogP 1.39, HBA 2, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): COC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: KYUYCTKUEHJRCI-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.31, ALogP 3.89, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): CCc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: FOXLXMLEOCIUHE-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.85, ALogP 3.75, HBA 5, HBD 2, PSA 66.07, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: XRAMQMPTFUGPMI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.35, ALogP 2.48, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1ccc(/C=N/Nc2snc(SC)c2C#N)cc1OC
InChIKey: ZBKLKXXWAJJABZ-LZYBPNLTSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.43, ALogP 3.2, HBA 8, HBD 1, PSA 79.53, QED 0.5
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
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): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C)c2)c1
InChIKey: HCNIBOQWDVOZKF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.47, ALogP 5.17, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N
InChIKey: IYHNFVWLUSPIBF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1
InChIKey: ZQVQTUFEKLITNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.57, ALogP 0.99, HBA 9, HBD 2, PSA 117.41, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: XEZBAUXNVJCZGE-VIZOYTHASA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.27, ALogP 2.33, HBA 7, HBD 4, PSA 136.67, QED 0.33
Compound (SMILES): CC(C)Cn1c(N)nc2c(F)cc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: AKWVKIGCMCHYJT-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 423.49, ALogP 5.6, HBA 6, HBD 1, PSA 61.14, QED 0.41
Compound (SMILES): COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UUHXXNQVWVFJLW-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52904
Assay: Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.13, ALogP 3.75, HBA 6, HBD 0, PSA 71.06, QED 0.55
Compound (SMILES): COP(=O)(COC(=O)COc1ccc(Cl)cc1Cl)OC
InChIKey: JNUOWSZMTFVJKH-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52904
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.1, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.56
Compound (SMILES): COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: WQIOJXADIUGZPC-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52904
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 95380 nM (pChEMBL 4.019999980926514)
Descriptors: MW 419.2, ALogP 5.1, HBA 6, HBD 0, PSA 71.06, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UVGGEXWYVOUAEV-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52904
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.18, ALogP 4.53, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): O=C1O/C(=C\c2ccccc2)C=C1Cc1ccccc1
InChIKey: WVILSUWQFYFQDE-ATVHPVEESA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 19678.86 nM (pChEMBL 4.710000038146973)
Descriptors: MW 262.31, ALogP 3.75, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): COc1cc(OC)c(/C=C2\C=C(Cc3ccccc3)C(=O)O2)c(OC)c1
InChIKey: OUESSEYPPPXHNS-GZTJUZNOSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 12705.74 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 3.78, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): COc1ccc(OC)c(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1
InChIKey: CDHLGDYYUMEABO-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 19408.86 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.36, ALogP 3.77, HBA 4, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): CN/C(=N/CC1CCOC1)N[N+](=O)[O-]
InChIKey: YKBZOVFACRVRJN-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 202.21, ALogP -0.62, HBA 4, HBD 2, PSA 88.79, QED 0.28
Compound (SMILES): O=Cc1cncs1
InChIKey: ZXRLWHGLEJGMNO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 113.14, ALogP 0.96, HBA 3, HBD 0, PSA 29.96, QED 0.51
Compound (SMILES): O=Cc1cnc(Cl)s1
InChIKey: PKCBQQXHFIDIIG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 147.59, ALogP 1.61, HBA 3, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): O=Cc1ccoc1
InChIKey: AZVSIHIBYRHSLB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 96.08, ALogP 1.09, HBA 2, HBD 0, PSA 30.21, QED 0.49
Compound (SMILES): O=C1O/C(=C\c2ccc([N+](=O)[O-])cc2)C=C1Cc1ccccc1
InChIKey: HGEJZYYCCMVMBA-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.31, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): O=C1O/C(=C\c2cccc([N+](=O)[O-])c2)C=C1Cc1ccccc1
InChIKey: VJHSJFXKLRSGMG-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 23120.65 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.31, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): Cc1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1
InChIKey: CSIBBPMVGUYTBC-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 73790.42 nM (pChEMBL 4.130000114440918)
Descriptors: MW 276.34, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C1O/C(=C\c2cccc(Cl)c2)C=C1Cc1ccccc1
InChIKey: XTGIWJJGSIPEHL-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.75, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1
InChIKey: RZROVIOGRXPKIN-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 292.33, ALogP 3.76, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2ccc(F)cc2)C=C1Cc1ccccc1
InChIKey: XQXYYHFDFQECQG-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.3, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2cccc(F)c2)C=C1Cc1ccccc1
InChIKey: SXRAJIRGJCKQJB-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 20511.62 nM (pChEMBL 4.690000057220459)
Descriptors: MW 280.3, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2ccccc2F)C=C1Cc1ccccc1
InChIKey: AQJVVOFOKUKRBX-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 10092.53 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2ccccc2Cl)C=C1Cc1ccccc1
InChIKey: CNRVHFDFIDMYFC-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 19098.53 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.75, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccccc1/C=C1/C=C(Cc2ccccc2)C(=O)O1
InChIKey: YAFKCLKXBOUMKJ-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 23496.33 nM (pChEMBL 4.630000114440918)
Descriptors: MW 276.34, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CCc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1
InChIKey: OWMCHCDGUKUNFS-UYRXBGFRSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 9099.13 nM (pChEMBL 5.039999961853027)
Descriptors: MW 290.36, ALogP 4.32, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1O/C(=C\c2ccccc2Br)C=C1Cc1ccccc1
InChIKey: MRAMEPZJXVBGNL-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 25822.6 nM (pChEMBL 4.590000152587891)
Descriptors: MW 341.2, ALogP 4.52, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1O/C(=C\c2c(F)c(F)c(F)c(F)c2F)C=C1Cc1ccccc1
InChIKey: NNXNZONKZYMLJC-FLIBITNWSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 75162.29 nM (pChEMBL 4.119999885559082)
Descriptors: MW 352.26, ALogP 4.45, HBA 2, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): O=C1O/C(=C\c2ccc(C(F)(F)F)cc2)C=C1Cc1ccccc1
InChIKey: SQBCEJDBXGENEU-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 8298.51 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.31, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C=C1Cc1ccccc1
InChIKey: SWIGUBIHDGIANX-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.31, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1O/C(=C\c2ccccc2C(F)(F)F)C=C1Cc1ccccc1
InChIKey: LZRQABGJGDKGLN-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 11803.21 nM (pChEMBL 4.929999828338623)
Descriptors: MW 330.31, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN(C)c1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1
InChIKey: KONDROUPQMZSFW-UYRXBGFRSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 13304.54 nM (pChEMBL 4.880000114440918)
Descriptors: MW 305.38, ALogP 3.82, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(O)c1ccc(S)nc1
InChIKey: JWWGTYCXARQFOT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 155.18, ALogP 1.07, HBA 3, HBD 2, PSA 50.19, QED 0.6
Compound (SMILES): [C-]#N.[K+]
InChIKey: NNFCIKHAZHQZJG-UHFFFAOYSA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P80456
Assay: Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIKey: ZIXLQHZCSCBWFZ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 330.81, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: PUKQUTSJNLMGLT-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.4, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: RIQWCSUNJYMQFI-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.42, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2cccc(C)c2C)C(C)(C)C)c1
InChIKey: RSLMFTSJRXSAOA-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 352.48, ALogP 4.51, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: SBQGINRWYSHEKN-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC[C@H](CCn1cncn1)c1ccccc1
InChIKey: YRAYCMUIHGZPKZ-GFCCVEGCSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 215.3, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CC[C@@H](CCn1cncn1)c1ccccc1
InChIKey: YRAYCMUIHGZPKZ-LBPRGKRZSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 215.3, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CC[C@H](CCn1cncn1)c1ccc(F)cc1
InChIKey: KKSXPCKCUIVOTJ-LLVKDONJSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 233.29, ALogP 3, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CC[C@@H](CCn1cncn1)c1ccc(F)cc1
InChIKey: KKSXPCKCUIVOTJ-NSHDSACASA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 233.29, ALogP 3, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CC[C@H](CCn1cncn1)c1ccc(Cl)cc1
InChIKey: FGAHRGKCLCDNNS-LLVKDONJSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 249.75, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CC[C@@H](CCn1cncn1)c1ccc(Cl)cc1
InChIKey: FGAHRGKCLCDNNS-NSHDSACASA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 249.75, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CC[C@H](CCn1cncn1)c1ccc(OC)cc1
InChIKey: XTFHBRLCGCCBDB-GFCCVEGCSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.33, ALogP 2.87, HBA 4, HBD 0, PSA 39.94, QED 0.79