lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2ccc(CCc3ccccc3)cc2o1
InChIKey: FQWWPSNGCTYUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human Cathepsin V
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1
InChIKey: VMJFQUMKCMNFSX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 336.25, ALogP 2.98, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 204.18, ALogP 1.8, HBA 3, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(CO)ccc2oc1=O
InChIKey: AESUZZDVQZTHIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 220.18, ALogP 0.98, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)O)c(=O)oc12
InChIKey: SFAPWVZFUHJZIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: QNUYHZAYXDMWMT-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.78, ALogP 3.49, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay
Measurement: Ki = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): O=c1ccc2cc(CO)ccc2o1
InChIKey: BPTGMUVORRVIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: DSTDNBAORRODRL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of mouse Pyk2 in MC3TC3 cells assessed as increase in calcium level
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.55, ALogP 4.88, HBA 9, HBD 2, PSA 116.6, QED 0.3
Compound (SMILES): COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: BHCBPEBRFMLOND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1
InChIKey: SVSTYSYPFVAERR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 3.53, HBA 5, HBD 2, PSA 91.8, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 2284 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3293 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1
InChIKey: WDTUFJHIGJTNSD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 7189.32 nM (pChEMBL 5.139999866485596)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): NCc1ccc2oc(=O)ccc2c1
InChIKey: MXXNUQUOHJMQEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 175.19, ALogP 1.25, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]
InChIKey: MFOBRAVAJQWRKN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.35, ALogP 0.8, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human Cathepsin V
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 204.18, ALogP 1.8, HBA 3, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): COc1cccc2cc(C(=O)O)c(=O)oc12
InChIKey: SFAPWVZFUHJZIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: QNUYHZAYXDMWMT-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human Cathepsin X/Z
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.78, ALogP 3.49, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: BHCBPEBRFMLOND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibition of caspase 4 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1
InChIKey: WDTUFJHIGJTNSD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-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 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human Cathepsin X/Z
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: QNUYHZAYXDMWMT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 314.78, ALogP 3.49, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibition of caspase 5 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 39760 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human Cathepsin X/Z
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56