lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: CXXUYPSEKZAUEW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.55, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(C3CCC(F)(F)CC3)CC2)CC1
InChIKey: AIGJQPAVVWBIAZ-JKIUYZKVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 553.62, ALogP 6.71, HBA 6, HBD 3, PSA 73.31, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Cl)cc(Cl)c3)no2)cc1O
InChIKey: IVVBSKSURSLYFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition and measured after 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.2, ALogP 3.23, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C
InChIKey: RTANBUFKXDWHFE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): Cc1oc(CN(C)C(=O)C2COc3ccccc3C2)cc1C(=O)O
InChIKey: XLYJHMLUFJQWJV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 329.35, ALogP 2.5, HBA 4, HBD 1, PSA 79.98, QED 0.93
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Br)cc1
InChIKey: NUIWOOVJAWIJBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.1, ALogP 1.14, HBA 4, HBD 2, PSA 83.56, QED 0.88
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(F)(F)F)cc2)cc1
InChIKey: MXOAHDLBTHLFOW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 555.6, ALogP 3.9, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nccc(=O)[nH]3)ccc2N1
InChIKey: IYBNDAMTCFTTOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.38, ALogP 2.02, HBA 5, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: WSNRARIHQJBJHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 755.76, ALogP 1.71, HBA 13, HBD 5, PSA 214.98, QED 0.06
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1
InChIKey: DXAJALIRVJLPMC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.44, ALogP 2.58, HBA 5, HBD 2, PSA 91.92, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cc2nnn[nH]2)CC1
InChIKey: JGFAALHCMGCGBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 296.33, ALogP -0.18, HBA 6, HBD 1, PSA 104.31, QED 0.81
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: MBMPOWLIHHLDPN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChIKey: DUKKJDZKLSMCLK-FQEVSTJZSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding to N-terminally NL-tagged WDR5 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs NanoBRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.55, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIKey: HMBKOHMBLCOLTK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 587.59, ALogP 4.94, HBA 10, HBD 2, PSA 115.14, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: NVEXGSNLIUWPBT-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.4, HBA 5, HBD 4, PSA 112.05, QED 0.26
Compound (SMILES): CN(CC(F)CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VOUYMLXVMNGZAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 1.85, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccnc4ccccc34)[nH]2)cc1
InChIKey: KCHSENGEJVBJNU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.2, HBA 5, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: PTOHLBJGKPJPOK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): Cc1cccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2cc(-c4c(C)noc4C)ccc2-3)c1
InChIKey: YIZMLYHXXSIHDS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc1)C2
InChIKey: XSKYIXVHFGAIBP-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.54, ALogP 3.41, HBA 8, HBD 1, PSA 90.08, QED 0.66
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: FKGGZDOYPSVHMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(C(=O)c1cc3cnccc3[nH]1)CC21CCN(C)CC1
InChIKey: YCVQCWYGVWZIIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.58, ALogP 4.77, HBA 5, HBD 1, PSA 70.69, QED 0.44
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: RYKRXUZWUVDWLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.71, ALogP 4.45, HBA 8, HBD 3, PSA 135.72, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: UMKAJWYFDMGBQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-Scopolamine from human M5 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.14, ALogP 5.31, HBA 5, HBD 1, PSA 83.71, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: QGDPDCRKNPZQHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.75, ALogP 2.41, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cccc5ccnn45)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: CGIFIRFCWNVWER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.45, ALogP 3.21, HBA 8, HBD 0, PSA 94.1, QED 0.39
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: FPPLHJIGHXZJDD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(OCCO)cc1)CC1CC1
InChIKey: NKMIRBFLDMLQBX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of NanoLuc-fused LIMK2 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 480.59, ALogP 3.91, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1
InChIKey: ONQOIJAMBNKYRN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 515.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.62, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: OMZZUXIAISGIOK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Mus musculus
UniProt: P06802
Assay: Inhibition of ENPP1 in mouse EL4 cells using cGAMP as substrate incubated for 3 hrs followed by incubation in R1 reaction buffer for 1 hr and R2 reaction buffer for 1 hr by luminescence based analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.28, ALogP 3.11, HBA 5, HBD 2, PSA 101.77, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1
InChIKey: RVJNDIWPYMJYSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.58, ALogP 5.43, HBA 7, HBD 3, PSA 123.64, QED 0.24
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in the presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-LBPRGKRZSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 in human HT-29 cells preincubated for 30 mins followed by chemiluminescent probe addition and measured after 5 mins by chemiluminescence imaging assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of NanoLuc-fused IRAK4 (unknown origin) transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 to 3 mins in presence of K5 tracer by NanoBRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(S(N)(=O)=O)c(F)c3)C2=S)cc1
InChIKey: WLXPGRDLERQSJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: HUBUYJAZUFJDFC-COEBBHIZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 778.04, ALogP 2.03, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Cl)cc(Cl)c3)no2)cc1O
InChIKey: IVVBSKSURSLYFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.2, ALogP 3.23, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(F)(F)F)cc2)cc1
InChIKey: MXOAHDLBTHLFOW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 3.9, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: NVEXGSNLIUWPBT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.4, HBA 5, HBD 4, PSA 112.05, QED 0.26
Compound (SMILES): CN(CC(F)CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VOUYMLXVMNGZAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 1.85, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccnc4ccccc34)[nH]2)cc1
InChIKey: KCHSENGEJVBJNU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.2, HBA 5, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: PTOHLBJGKPJPOK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: UMKAJWYFDMGBQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human M2 receptor expressed in HEK293T cell assessed as inhibition of carbachol-induced activity preincubated for 20 mins followed by carbachol induction and measured after 15 mins by BRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.14, ALogP 5.31, HBA 5, HBD 1, PSA 83.71, QED 0.42
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cccc5ccnn45)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: CGIFIRFCWNVWER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.45, ALogP 3.21, HBA 8, HBD 0, PSA 94.1, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(OCCO)cc1)CC1CC1
InChIKey: NKMIRBFLDMLQBX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of NanoLuc-fused LIMK1 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.59, ALogP 3.91, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1
InChIKey: ONQOIJAMBNKYRN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 515.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.62, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: OMZZUXIAISGIOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.28, ALogP 3.11, HBA 5, HBD 2, PSA 101.77, QED 0.68
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in the presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 (unknown origin) transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 to 3 mins in presence of K5 tracer by NanoBRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(S(N)(=O)=O)c(F)c3)C2=S)cc1
InChIKey: WLXPGRDLERQSJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Cl)cc(Cl)c3)no2)cc1O
InChIKey: IVVBSKSURSLYFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.2, ALogP 3.23, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(F)(F)F)cc2)cc1
InChIKey: MXOAHDLBTHLFOW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 3.9, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: OMZZUXIAISGIOK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.28, ALogP 3.11, HBA 5, HBD 2, PSA 101.77, QED 0.68
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in the presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 = 37110 nM (pChEMBL 4.429999828338623)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 D835Y mutant (unknown origin) transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 to 3 mins in presence of K10 tracer by NanoBRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(S(N)(=O)=O)c(F)c3)C2=S)cc1
InChIKey: WLXPGRDLERQSJU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 protein (unknown origin) by surface plasmon resonance (SPR) analysis
Measurement: Kd = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: OMZZUXIAISGIOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.28, ALogP 3.11, HBA 5, HBD 2, PSA 101.77, QED 0.68
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in the presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 = 32830 nM (pChEMBL 4.480000019073486)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in the presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 = 54190 nM (pChEMBL 4.269999980926514)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 362.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate and in presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 = 41550 nM (pChEMBL 4.380000114440918)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 275.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate and in presence of NADPH incubated for 60 mins by LC-MS/MS analysis
Measurement: IC50 = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 248.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293T cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(C)cc3)nc21
InChIKey: AZFCJCYFTNDHLH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of recombinant human alpha1/beta2/gamma2 GABA receptor expressed in T-REX-CHO cells assessed as increase in current amplitude by whole-cell patch clamp assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.46, ALogP 4.38, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3F)cc21
InChIKey: VCCZXVIAGCFSTO-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.53, ALogP 3.59, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2cc(OC(F)F)ccn2)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIKey: VWOREKMDOXLJNO-CIEINVKXSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 607.97, ALogP 4.96, HBA 6, HBD 1, PSA 87.66, QED 0.38
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNC1CCC(C(=O)Nc2ccccc2N)CC1
InChIKey: HFSDKGXHYWUNCV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.68, ALogP 6.6, HBA 5, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2A (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): CCCCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1
InChIKey: SFEXUCIJGHRFLV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 323.42, ALogP 1.91, HBA 4, HBD 3, PSA 79.46, QED 0.42