lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3
InChIKey: SVKKMXJIWIOCJC-VOJFVSQTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown origin) measured after overnight incubation by fluorescence analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.28, ALogP 2.61, HBA 5, HBD 2, PSA 74.32, QED 0.68
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21)C(C)C
InChIKey: RPYXLWOZBBICPU-CVAXQKIFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a by spectrophotometric assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 780.85, ALogP -5.72, HBA 15, HBD 9, PSA 328.83, QED 0.02
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)C(C)C
InChIKey: IDIGNXIFMDXCKQ-XYIAWKELSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a by spectrophotometric assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 618.71, ALogP -3.55, HBA 10, HBD 6, PSA 249.68, QED 0.04
Compound (SMILES): CO[C@H](CO)C(=O)N[C@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)C(C)C
InChIKey: YUWYJLZMNVWJKP-XYIAWKELSA-O
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a by spectrophotometric assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 539.65, ALogP -3.03, HBA 7, HBD 7, PSA 203.48, QED 0.09
Compound (SMILES): CC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)C/C(=C\Cc1cc(C(=O)O)ccc1O)CC3
InChIKey: DJADSIGWJIXULZ-IJOJHBLOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.56, ALogP 6.67, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(O)ccc(OS(=O)(=O)[O-])c3cc12.[Na+]
InChIKey: GCVHMYXVBXEDEI-BDQAORGHSA-M
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 21510 nM (pChEMBL 4.670000076293945)
Descriptors: MW 414.39, ALogP 3.15, HBA 7, HBD 2, PSA 131.11, QED 0.61
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21
InChIKey: FJKGWCOVORXKMM-FAWMDMTCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a by spectrophotometric assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 632.74, ALogP -3.16, HBA 10, HBD 6, PSA 249.68, QED 0.04
Compound (SMILES): O=c1ccc2ccc(Oc3cc4cc(O)c(O)cc4oc3=O)cc2o1
InChIKey: IBZKIELXVOINHR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of lyase activity of rat DNA polymerase beta after 30 mins
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 338.27, ALogP 3.1, HBA 7, HBD 2, PSA 110.11, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 152.43 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): C/C=C/CCCC/C=C/CCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C(O)C(C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: VFZAKIFLDMCTJV-NZHUAJKLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase by liqiud scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 730.85, ALogP 4.88, HBA 10, HBD 6, PSA 217.35, QED 0.05
Compound (SMILES): CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: CGQGIYLITCUENM-FRHZWACMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase by liqiud scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 678.73, ALogP 3.31, HBA 11, HBD 5, PSA 223.42, QED 0.1
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: WDLYATMIWWDJQY-FYSMYQDTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase by liqiud scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.78, ALogP 4.09, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31
InChIKey: QWQSMEDUZQDVLA-KPHNHPKPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5222 nM (pChEMBL 5.28000020980835)
Descriptors: MW 248.32, ALogP 2.45, HBA 3, HBD 0, PSA 38.83, QED 0.38
Compound (SMILES): COc1ccc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc1OC
InChIKey: UVPCDEDIFJYIPT-OXJNMPFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.43, ALogP 2.85, HBA 6, HBD 2, PSA 77.38, QED 0.74
Compound (SMILES): CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5
InChIKey: YGPRSGKVLATIHT-SPOWBLRKSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1-mediated transcriptional activity in human HaCaT cells coexpressing luciferase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 301.34, ALogP 1.19, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): C=CC(O)C#CC#CC/C=C\CCCCCCC
InChIKey: UGJAEDFOKNAMQD-KHPPLWFESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in Sf9 membrane vesicles using [3H] methotrexate as substrate
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 244.38, ALogP 3.85, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): C=CC(O)C#CC#CC(O)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-UVTDQMKNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in Sf9 membrane vesicles using [3H] methotrexate as substrate
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 260.38, ALogP 2.82, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): COc1cc(OC)c2cc([N+](=O)[O-])c3c(C(=O)O)cc4c(c3c2c1)OCO4
InChIKey: GYBINMVKWZEICQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.3, ALogP 3.35, HBA 7, HBD 1, PSA 117.36, QED 0.42
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=N)N)=NO2
InChIKey: GCYSDIFCRYTRFB-XJKSGUPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.2, ALogP 1.18, HBA 6, HBD 5, PSA 142.05, QED 0.19
Compound (SMILES): O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O.[Na+]
InChIKey: CJHYNEZGMLQMEZ-ZJYWHABFSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Displacement of [125]ET1 from ETA receptor in pig thoracic aorta
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1020.3
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12
InChIKey: BQNSBENKJCLJGN-ZOWXZIJZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CO[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@H]3C1)OCO5
InChIKey: YLWAQARRNQVEHD-PBZHRCKQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli preincubated for 15 mins followed by Adion addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.37, ALogP 1.16, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): COc1cccc(/C=C/c2ccc(O)cc2)c1
InChIKey: ZVJLZUWCAUTTBS-AATRIKPKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SOSLMHZOJATCCP-QBWVUYDZSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) assessed as N-methyldihydronicotinamide oxidation per mg of protein after 1 hr by LC-MS analysis analysis
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 432.38, ALogP 0.78, HBA 10, HBD 6, PSA 170.05, QED 0.35
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: JVHIPYJQMFNCEK-ZPSJVCBQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.65, ALogP 4.62, HBA 4, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@H](CO)C/C=C/[C@H]3[C@@H]1O
InChIKey: HJLUMTTXMPIFIX-NJROBQDNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 493.64, ALogP 3.6, HBA 5, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccc(O)cc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@H](CO)C/C=C/[C@H]3[C@@H]1O
InChIKey: JDBLMXRWROHNEX-LLXXQQOXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 509.64, ALogP 3.3, HBA 6, HBD 4, PSA 116.09, QED 0.37
Compound (SMILES): C=C(C)[C@H]1C/C=C(/C(=O)OC)C(O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1
InChIKey: IJDFHOFWIDWFDX-MXYPDLRGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.46, ALogP 1.92, HBA 8, HBD 2, PSA 123.27, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: GXFOBPWUVXXUIF-OAHLLOKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: RFWCCZDSXIZJMF-CQSZACIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 295.34, ALogP 2.83, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RUOKEYJFAJITAG-CUYWLFDKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by photometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3cccc(O)c3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@H](CO)C/C=C/[C@H]3[C@@H]1O
InChIKey: PDGTWDVVGKEVQQ-ALAWYSCASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 509.64, ALogP 3.3, HBA 6, HBD 4, PSA 116.09, QED 0.37
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccc(O)c(O)c3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@H](CO)C/C=C/[C@H]3[C@@H]1O
InChIKey: YNEKPROGEXRXMV-SFHCOMFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.64, ALogP 3.01, HBA 7, HBD 5, PSA 136.32, QED 0.23
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@](O)(CO)C/C=C/[C@H]3[C@@H]1O
InChIKey: WYRVBDRBLUASSO-YKNUJNHPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 509.64, ALogP 2.71, HBA 6, HBD 4, PSA 116.09, QED 0.37
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3cccc(O)c3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@H](C)C[C@@](O)(CO)C/C=C/[C@H]3[C@@H]1O
InChIKey: KBKOQCBJKMLDRU-WVNVRWRDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.64, ALogP 2.42, HBA 7, HBD 5, PSA 136.32, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: DDIPYHPAIWOAAM-BFHJBHDXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.55, ALogP 4.08, HBA 7, HBD 0, PSA 88.13, QED 0.5
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1
InChIKey: KTRRXJQAOOYSDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.37, ALogP 3.19, HBA 4, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1
InChIKey: MXOKGWUJNGEKBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.28, ALogP 3.3, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: YDDUMTOHNYZQPO-PSEXTPKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: UWIQWJHBYRTKAL-KQOASZHBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 27430 nM (pChEMBL 4.559999942779541)
Descriptors: MW 600.49, ALogP 0.74, HBA 15, HBD 9, PSA 257.04, QED 0.11
Compound (SMILES): Oc1cc(Cc2c(O)c(Br)c(O)c(Cc3cc(O)c(O)c(Br)c3Br)c2O)c(Br)c(Br)c1O
InChIKey: KNHOTGMNAPTUGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 764.84, ALogP 6.62, HBA 7, HBD 7, PSA 141.61, QED 0.15
Compound (SMILES): C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(O)CCC3=O
InChIKey: QBIVTXOPBMJYTJ-HLEOHGGJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 2.21, HBA 5, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/CO
InChIKey: GIQOHSBJFWWSAH-ZYEVQTAUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.58, ALogP 5.4, HBA 4, HBD 2, PSA 83.83, QED 0.44
Compound (SMILES): C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=O
InChIKey: AHUXFULECQULHT-PNRNOZNXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 5.05, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): C=C(C=O)CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
InChIKey: NTDJBAOUNYDJKY-YVIAOSTFSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 5.22, HBA 4, HBD 1, PSA 80.67, QED 0.28
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PTDAHAWQAGSZDD-IOVCITQVSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P54751
Assay: Inhibition of mouse brain ST3Gal1 expressed in COS-7 cells using CMP-[14C]NeuAc as substrate assessed as inhibition of constant incubated for 30 mins in presence of Galbeta1,3GalNAcOBzl by Lineweaver-Burk plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 943.13, ALogP 0.7, HBA 17, HBD 11, PSA 294.98, QED 0.11
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: YCOKATFNRPZIIU-NIZSJLHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 504.71, ALogP 4.15, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): O=C(O)CCCC#CC#C/C=C/CC/C=C/C#C/C=C/Br
InChIKey: KQTFPHGJDWNEQY-TYHBFTGESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.24, ALogP 4.05, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=C(O)CCCC#C/C=C/CCCC/C=C/C#C/C=C/Br
InChIKey: XQBBTNXASWDRIQ-XEFVWHOUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.27, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br
InChIKey: FBQBLKRYQBDOAU-UUUWWEMDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.25, ALogP 4.28, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(O)CCCC#CC#C/C=C/CCCCCC/C=C/Br
InChIKey: CJVPQXWIBONARO-UUUWWEMDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.28, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C(O)CCCC#CC#C/C=C/CCCC/C=C/C#CBr
InChIKey: QEUOZGGZDVOBGG-JKWAYVKBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.25, ALogP 4.28, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COC(=O)CCCC#CC#C/C=C/CCCCCC/C=C/Br
InChIKey: UHBHNXZLILDFLM-GSQCLYJKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.31, ALogP 5.14, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2c(O)c(O)ccc12
InChIKey: ZIUFQHOTGSSKBS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=c1c2ccc(O)c(O)c2oc2c(O)c(O)ccc12
InChIKey: MUWSBAZQOGXKJK-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4C2)CCN1C.Cl
InChIKey: RDKBTDKZCJYZRO-QBYKQQEBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2.Cl
InChIKey: OEBMBMKSAQUFSL-ZNBLAKOKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.81, ALogP 7.07, HBA 8, HBD 0, PSA 61.86, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4NCCc5cc(OC)c(OC)cc54)cc3)c1)N(C)CC2.Cl
InChIKey: GOMTZJBNZXTRQH-JOVGIXRXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.78, ALogP 6.72, HBA 8, HBD 1, PSA 70.65, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2.Cl
InChIKey: OEBMBMKSAQUFSL-VMXYRSAXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 638.81, ALogP 7.07, HBA 8, HBD 0, PSA 61.86, QED 0.17
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)cc3)c1)N(C)CC2.Cl
InChIKey: JOARPLDATXXJHM-XCCPJCIBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 596.72, ALogP 6.16, HBA 8, HBD 3, PSA 94.86, QED 0.22
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)cc3)c1)N(C)CC2.Cl
InChIKey: NSNGMSCZFBHCEX-LBYXUWKHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 610.75, ALogP 6.46, HBA 8, HBD 2, PSA 83.86, QED 0.22
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3.Cl
InChIKey: RJAXUPVPTQWJKH-XCCPJCIBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C.Cl
InChIKey: QKVAJDRDCXYEQV-GNSKLVJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C(=O)[C@H]3N(C)CC2)N(C)CC4.Cl
InChIKey: HEISNSAKVPLJDD-LUKLCJSZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 622.72, ALogP 6.08, HBA 9, HBD 2, PSA 100.93, QED 0.28
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](C(=O)c1ccc(O)c(c1)-c1cc(ccc1OC)C[C@H]3N(C)CC2)N(C)CC4.Cl
InChIKey: PRBHJWRDQZBSNB-UXUAHMPYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 622.72, ALogP 6.08, HBA 9, HBD 2, PSA 100.93, QED 0.28
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4.Cl
InChIKey: XMYUKGNJCHUIHP-XZVFQGBBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.74, ALogP 6.44, HBA 8, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): COc1ccc(C=O)cc1Oc1ccc(C[C@H]2c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4=O)CCN2C)cc1.Cl
InChIKey: KFKKWPQKEXGSCX-JMAPEOGHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 652.74, ALogP 6.52, HBA 9, HBD 0, PSA 96, QED 0.17
Compound (SMILES): COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@H](Cc1ccc(OC)c(-c4cc(C=O)ccc4O)c1)N(C)CC3)C(=O)N(C)CC2.Cl
InChIKey: UOCXQPQQPWZQIB-JCOPYZAKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 638.72, ALogP 5.8, HBA 9, HBD 2, PSA 118, QED 0.22
Compound (SMILES): COc1ccc(C[C@H]2c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1-c1cc(C=O)ccc1O.Cl
InChIKey: DIIXFBCQZMLSQN-YCBFMBTMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.68, ALogP 6.19, HBA 8, HBD 1, PSA 97.77, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChIKey: OJISWRZIEWCUBN-QIRCYJPOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.49, ALogP 6.12, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIKey: RZKMKRDUWZVLSO-DSJLVYBMSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: B7UUK1
Assay: Inhibition of bee venom PLA2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.58, ALogP 4.97, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc(O)c1O
InChIKey: GJZKDVGLDGLPMB-ZVBRSKEYSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.6, ALogP 7.42, HBA 4, HBD 4, PSA 80.92, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIKey: MBIJQAHZUBUPNM-VIZOYTHASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZJIBDVBTKQSZQZ-REZQOROLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 616.62, ALogP 3.12, HBA 11, HBD 8, PSA 189.53, QED 0.14
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O
InChIKey: MQSXZQXHIJMNAF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 538.46, ALogP 3.75, HBA 10, HBD 6, PSA 189.66, QED 0.18
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1/C=C/C1=CC(=O)OC1O
InChIKey: YFUNKUDHWJXNSX-GSDHUERBSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.56, ALogP 5.56, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)O[C@@H](C5=CC(=O)OC5O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIKey: NSNPNVMHENRPQH-BPXGIISOSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.58, ALogP 4.99, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1CC1OC(=O)C=C1CO
InChIKey: IDZSBARYKPRHAX-TWTOBAAQSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.58, ALogP 5.44, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1CC(O)C1=CC(=O)OC1O
InChIKey: LWTIZOHDKCIZPP-XHEWZUHNSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.58, ALogP 4.75, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C/[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
InChIKey: TZHROWIOAVYSMP-DOPKCXIESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 756.9, ALogP -0.97, HBA 10, HBD 8, PSA 261.72, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C/[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
InChIKey: OYHPNVXZUBWKJE-ZYAMHZMNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 790.92, ALogP -0.77, HBA 10, HBD 8, PSA 261.72, QED 0.15
Compound (SMILES): CC1Oc2cc3oc4c(O)c5c(cc4c(=O)c3c(O)c2C1(C)C)C=CC(C)(C)O5
InChIKey: YNHZDINWEJCMRF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2484 nM (pChEMBL 5.610000133514404)
Descriptors: MW 394.42, ALogP 4.6, HBA 6, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4
InChIKey: LGFMLQQVQWNWFN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) expressed in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): CC(C)=CCc1cc2c(=O)c3c(O)c4c(cc3oc2c(O)c1O)OC(C)C4(C)C
InChIKey: IBAHQFUORXONGI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6362 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.44, ALogP 4.63, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIKey: SHKQTNVZRNUENO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2
InChIKey: XRVLGJCHUWXTDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): Cn1c(=O)[nH]c2ncnc(NCCS(=O)(=O)O)c21
InChIKey: OTYWCUOKKIHICD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 273.27, ALogP -1.04, HBA 7, HBD 3, PSA 129.97, QED 0.61
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](OC(=O)/C=C\c3ccc(OC)cc3)[C@H]12
InChIKey: VBHBNHXZBKWQNO-KMYIVPMFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.54, ALogP -0.99, HBA 13, HBD 5, PSA 190.67, QED 0.14
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](OC(=O)/C=C/c3ccc(OC)cc3)[C@H]12
InChIKey: VBHBNHXZBKWQNO-BIIYMWGFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 564.54, ALogP -0.99, HBA 13, HBD 5, PSA 190.67, QED 0.14
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@H]12
InChIKey: ABYPZHZWILXERF-HVZPATBJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.51, ALogP -1.29, HBA 13, HBD 6, PSA 201.67, QED 0.13
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H]12
InChIKey: ABYPZHZWILXERF-BYMAQSFPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.51, ALogP -1.29, HBA 13, HBD 6, PSA 201.67, QED 0.13
Compound (SMILES): COC1=CC(=O)C(O)=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
InChIKey: PYUXUMSQSVWNDS-NSAJDELNSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic group 1 secretory phospholipase A2 by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(=O)C=C(NCCS(=O)(=O)O)C3=O)CC[C@]12C
InChIKey: HHKUTKBQEPDLMV-CIVZFWGOSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial recombinant group 2 secretory phospholipase A2 by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.59, ALogP 3.5, HBA 6, HBD 3, PSA 120.77, QED 0.32
Compound (SMILES): CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIKey: RQBPREVSQRPKAH-ZUBMDPDWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 300.44, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4636 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.36, ALogP 1.74, HBA 6, HBD 3, PSA 130, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: UHSPVUASELRRIQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.53, ALogP 3.8, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GKWKQBDQKSGXOX-CWOVNICFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1642.94
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N(C)CC(=O)O
InChIKey: FZWFMSAGGNJSKJ-YCHHSPCCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1368.62
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFTJTGXSRLLVKY-PBYUDUSSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1438.72
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: PEJWIYQLUZPPGS-FPLZOHMTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1408.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: RPWVWVGVXRPCQY-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1412.68
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: WGKVOCSELIJCTE-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1353.6