lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HESYWIRQRLUOOY-ODXOHXFTSA-G
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1273.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KEDBEVVFRGNSBV-SNAXOQNGSA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1675.74
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FUSDCENRRVBEPR-ZRCCOQOISA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1814.9
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FZIVDFAIBRZISI-SNAXOQNGSA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1675.74
Compound (SMILES): CC(C)CN(C)C(=O)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: RTHWQYAYIYGBDT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.85, ALogP 4.68, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: MAOCDPLDDKTKOT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.04, ALogP 7.55, HBA 3, HBD 0, PSA 46.09, QED 0.27
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1
InChIKey: GSQQVSKFEAUXKD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.49, ALogP 8.21, HBA 3, HBD 0, PSA 46.09, QED 0.24
Compound (SMILES): O=C(c1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1)N1CCCCC1
InChIKey: MTGPYXOVHJHDQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 386.28, ALogP 5.23, HBA 3, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): O=C(c1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1)N1CCCCCC1
InChIKey: RHKQLDCOJCWNSP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.31, ALogP 5.62, HBA 3, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): CCC(C)N(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2cc(Cl)ccc2n1
InChIKey: CEKBZBOEFFGCQQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 388.3, ALogP 5.47, HBA 3, HBD 0, PSA 46.09, QED 0.6
Compound (SMILES): CC(C)CN(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2cc(Cl)ccc2n1
InChIKey: GMTZFJRJYIZJLV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.3, ALogP 5.33, HBA 3, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-FTKZSCHDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-ZISCYQCWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-KZTDZDCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)[C@@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: GDUKBQQIBUKNKX-UBDRXLQVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)C(C)(C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: MDKIZGHFZJHYNK-DVEMTOOJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)C(C)(C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: MDKIZGHFZJHYNK-MCQPXXQZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): O=C1C=C(Nc2cccc(C(=O)O)c2)c2ccccc2C1=O
InChIKey: WYIZNABLHZTYJV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by spectrofluorimetric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CS(=O)(=O)NCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: KQUXZKMGULQETQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.52, ALogP 3.32, HBA 5, HBD 1, PSA 85.24, QED 0.44
Compound (SMILES): C=CCc1cc(OC)c(O)c(OC)c1
InChIKey: FWMPKHMKIJDEMJ-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 194.23, ALogP 2.14, HBA 3, HBD 1, PSA 38.69, QED 0.75
Compound (SMILES): O=C(O)C[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-RBDMOPTHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BTIJKFCQUAULPU-YEPCPMPXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by SPR analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 534.48, ALogP 6.65, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1cccc2c(C(=O)N3CCC(N4CCCC5(C4)C(=O)N4CCCCN4C5=O)CC3)c(NC(N)=O)sc12
InChIKey: INYAVZRXFNEAPV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 554.67, ALogP 2.47, HBA 7, HBD 2, PSA 128.52, QED 0.56
Compound (SMILES): CNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: UTMWQIDAPIOTII-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 568.7, ALogP 2.73, HBA 7, HBD 2, PSA 114.53, QED 0.55
Compound (SMILES): CCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: QTSFBOMORPTSJN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 582.73, ALogP 3.12, HBA 7, HBD 2, PSA 114.53, QED 0.52
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
InChIKey: NVDBBGBUTKLRSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.42, ALogP 3.05, HBA 4, HBD 1, PSA 50.26, QED 0.78
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccc3[nH]ccc3c2)CC1
InChIKey: QJMDUKSLBFAKOC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 387.53, ALogP 4.72, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXDIUCNCCQGFAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor Y381A mutant expressed in BHK-21 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.51, ALogP 3.34, HBA 4, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): O=C1CCc2ncccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LAMDTGOBCQBCBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1CCc2cnccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZXSQHQBOVYMVGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells after 60 mins by scintillation proximity assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1CCc2ccncc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZPKJXRKLWNWXHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1CCc2cccnc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PNQNPKIDRYQUHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.5, ALogP 2.73, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VPQWKDKXRKHUGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.49, ALogP 2.78, HBA 5, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): O=C1CCc2ccccc2N1OCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZXXQVMFRALHHSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.49, ALogP 2.88, HBA 5, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccnc32)CC1
InChIKey: SBDMNEFWICEEMT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccncc32)CC1
InChIKey: OMSMDLGOLRRGGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cnccc32)CC1
InChIKey: PIZNIEUZHRJIAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: GQELUVZMNVVOHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 1, PSA 83.46, QED 0.7
Compound (SMILES): O=C1CCc2c(F)cccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: DBXZHGCWVRWCGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1CCc2cc(F)ccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: NLKZCVSXHKODTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1CCc2ccc(F)cc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ABUDXXYFKLCSKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1CCc2cccc(F)c2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XYOSGJOTBXWFCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.5, ALogP 3.48, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccc(F)c32)CC1
InChIKey: TVMPFYXRKKJWDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1
InChIKey: BNPRQOXQGKPVTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1
InChIKey: YKMMIZDDGKTHST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
InChIKey: LRXGBYNAHIRXGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): OC(CSc1ccc2ccccc2c1)Cn1ccc2ccccc21
InChIKey: GLDXOCWHGGKCRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 333.46, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.52
Compound (SMILES): CCc1cccc2ccn(CC(O)CSc3ccccc3Cl)c12
InChIKey: UUHMAMHYWPIJTN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.9, ALogP 5.01, HBA 3, HBD 1, PSA 25.16, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1Cn1c(N)nc2ccc(C(=O)c3ccccc3)cc21
InChIKey: FAGZXQCRTPHQLN-MRXNPFEDSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.42, ALogP 2.94, HBA 5, HBD 1, PSA 64.15, QED 0.75
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC[C@@H]1CCCN1
InChIKey: DFSDBLHINVJRLS-INIZCTEOSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.42, ALogP 2.99, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): CN1CCC[C@H]1CCn1c(N)nc2ccc(C(=O)c3ccccc3)cc21
InChIKey: SHHUNSGOJUDPIE-KRWDZBQOSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.45, ALogP 3.33, HBA 5, HBD 1, PSA 64.15, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC[C@H]1CCCN1
InChIKey: DFSDBLHINVJRLS-MRXNPFEDSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.42, ALogP 2.99, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1C[C@H]1CCNC1
InChIKey: SBQFYAKMATVXRW-ZDUSSCGKSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.4, ALogP 2.46, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(C(=O)c3ccccc3)cc21
InChIKey: YZXXACSLWWLBIB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 293.37, ALogP 3.51, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CC(C)(C)Cn1c(N)nc2ccc(C(=O)c3ccccc3)cc21
InChIKey: KSZWQCLJXBOBPC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.4, ALogP 3.9, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CCN1CCCCC1
InChIKey: RYMGESXNOQAZES-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.45, ALogP 3.34, HBA 5, HBD 1, PSA 64.15, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CCN1CCOCC1
InChIKey: NOFORMXMBKZTMW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.42, ALogP 2.18, HBA 6, HBD 1, PSA 73.38, QED 0.71
Compound (SMILES): CN1CCN(CCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: PIJVETULRYGYCF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.47, ALogP 2.1, HBA 6, HBD 1, PSA 67.39, QED 0.7
Compound (SMILES): CN1CCN(CCCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: FESOKHGNMLLZIJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 377.49, ALogP 2.49, HBA 6, HBD 1, PSA 67.39, QED 0.67
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CCc1ccc(F)cc1
InChIKey: IACZGYZPJSFNGL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.4, ALogP 4.23, HBA 4, HBD 1, PSA 60.91, QED 0.54
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CCc1ccccn1
InChIKey: QSIXIZVKDMETAE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.4, ALogP 3.49, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1
InChIKey: GDMUNCVNIGIONQ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.5, ALogP 2.55, HBA 6, HBD 3, PSA 102.04, QED 0.52
Compound (SMILES): O=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2ccc(C(F)(F)F)n2)c1
InChIKey: RQFOOLLFBDPYCK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.38, ALogP 3.42, HBA 6, HBD 3, PSA 125.79, QED 0.42
Compound (SMILES): CCNC(=O)c1cc2c(-n3nc(C(F)(F)F)cc3C)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIKey: CUFNPWIVKPZKPX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 458.4, ALogP 3.59, HBA 6, HBD 3, PSA 125.79, QED 0.42
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N)=O)c3)cnc2[nH]1
InChIKey: PPUPPIFFQORBOU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.39, ALogP 2.68, HBA 6, HBD 3, PSA 131.58, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1
InChIKey: NRPNJRAEKQHKFB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.42, ALogP 2.94, HBA 6, HBD 3, PSA 117.59, QED 0.43
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N)c3)cnc2[nH]1
InChIKey: CCBXSPDGKGSKNC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.37, ALogP 3.45, HBA 6, HBD 2, PSA 112.28, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(-c4n[nH]c(=O)o4)c3)cnc2[nH]1
InChIKey: DAQNJIAUGLWOSD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 484.4, ALogP 2.92, HBA 8, HBD 3, PSA 147.38, QED 0.35
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cnc(OC)c(-c4n[nH]c(=O)o4)c3)cnc2[nH]1
InChIKey: OWLVIJCXPBKECA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.42, ALogP 2.93, HBA 9, HBD 3, PSA 156.61, QED 0.31
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cc(-c4n[nH]c(=O)o4)cnc3OC)cnc2[nH]1
InChIKey: OTNMRRPSGWSTAE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.42, ALogP 2.93, HBA 9, HBD 3, PSA 156.61, QED 0.31
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AWAQOPSDMCQZAA-PMDSDZCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: VZAMOSHZVIQLPK-BBWRIMMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 459.54, ALogP 3.23, HBA 6, HBD 2, PSA 79.23, QED 0.68
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(/C=C/c3ccc(O)cc3)c2)cc1
InChIKey: ICUPUOLNNGGWKO-ZPUQHVIOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.38, ALogP 5.14, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(/C=C/c3ccc(OC)c(O)c3)c2)cc1O
InChIKey: ZTPBCCPAFXMINH-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.44, ALogP 5.16, HBA 5, HBD 3, PSA 79.15, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(O)cc(/C=C/c3ccc(N(C)C)c(O)c3)c2)cc1O
InChIKey: STFQFZDSYODFSQ-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.52, ALogP 5.28, HBA 5, HBD 3, PSA 67.17, QED 0.48
Compound (SMILES): CC(=O)c1cc(C)ccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: OWJOVPIFAIJRFW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 546.66, ALogP 3.23, HBA 8, HBD 2, PSA 99.54, QED 0.32
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1cccc3ccccc13)CCNC2
InChIKey: PNUHDEFYMIEFNP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 322.43, ALogP 4.17, HBA 3, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1csc3ccccc13)CCNC2
InChIKey: ZKVYIGYUDDBTED-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 328.46, ALogP 4.23, HBA 4, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: ZLQXQZSAJCOABZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.55, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: WDJYCRBJWBJLKO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.54, ALogP 5.18, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCCC3CC3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: GNOUTRNRKMHDGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC(C)C)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: ZLLKIIUCLYZWHE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.55, ALogP 5.43, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCCCS(=O)(=O)c1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: MBLRJXLLFVDIJQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.62, ALogP 4.97, HBA 5, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): CCCCCC(=O)c1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: NAJDZXWMBQOVKT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.59, ALogP 6.15, HBA 4, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: FFGSJFHRDGBOBX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.58, ALogP 5.52, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1c(NC(=O)CCCC(=O)c2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BVCRMRCQDWCOLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 433.53, ALogP 5.27, HBA 4, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): Cc1c(NC(=O)CCCCc2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: USBRYOLVHLYFPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.54, ALogP 5.63, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN3CCCC3C)cnc12
InChIKey: AQKXMQBBHLZKDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@H](C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-IBGZPJMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@@H](C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCCC3)cnc12
InChIKey: RJUBOKLKRKNIFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 443.59, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCCCC3)cnc12
InChIKey: IFEFDWUIXYPIMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.62, ALogP 6.52, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCN(C)CC3)cnc12
InChIKey: GCVIBCLEAUEYBP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.61, ALogP 4.89, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CC[C@H](O)C3)cnc12
InChIKey: JSVWEGWBBVUOER-IMMUGOHXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 445.56, ALogP 4.71, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCCO)cnc12
InChIKey: LGVJSFVTVWXIFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.53, ALogP 4.23, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCC(C)(C)O)cnc12
InChIKey: MRIYVMHCGWNLAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.58, ALogP 5.01, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): CS(=O)(=O)NCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: VPIWWFYDDUMWOB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 494.66, ALogP 5.27, HBA 5, HBD 1, PSA 85.24, QED 0.26
Compound (SMILES): CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by SPR analysis
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.42, ALogP 5.69, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): Cc1ccccc1SCC(O)Cn1c2c(c3ccccc31)CCC2
InChIKey: BDFKXRSCQTWQKS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 337.49, ALogP 4.59, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: OQRNMIXMMVSFBQ-FYJGNVAPSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.39, ALogP 4.47, HBA 5, HBD 1, PSA 80.42, QED 0.43
Compound (SMILES): Cc1cc(N/N=C/c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2n1)OCO3
InChIKey: QYEAOTBJSLVJOE-DJKKODMXSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.33, ALogP 3.63, HBA 7, HBD 1, PSA 98.88, QED 0.44
Compound (SMILES): Cc1cc(N/N=C/c2ccc(C#N)cc2)c2cc3c(cc2n1)OCO3
InChIKey: DJDCTOROFNWCQB-UFFVCSGVSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.35, ALogP 3.59, HBA 6, HBD 1, PSA 79.53, QED 0.59
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BEDPTAFUQCHMRG-ZRCCOQOISA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1814.9