lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(C)c4)c3c2)c1
InChIKey: OFJDAOPECRJVTF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.44, ALogP 5.23, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): c1coc(-c2ccc3ncnc(NCc4ccoc4)c3c2)c1
InChIKey: JSJMXXGKMBOICR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.31, ALogP 4.09, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccnc1
InChIKey: UFYXZFVZKXUDLY-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 293.33, ALogP 2.37, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1
InChIKey: IGSDWZIZPDDIGH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.47, ALogP 5.29, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: UOCWBNXQBNGWEH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.39, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccco1
InChIKey: RZRMXBUXGSABIQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 2.57, HBA 3, HBD 2, PSA 75.1, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): c1nc(NCc2ccoc2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: KRPDWHZTPZNLAZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: ILSGPCUGHZGSDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 375.45, ALogP 5.01, HBA 6, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): c1coc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: DQBNMNSFJFXDRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(F)c4)c3c2)c1
InChIKey: HDDUVXDUKPLWRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.4, ALogP 5.06, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VNPGQWCAWFGPDK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.73, ALogP 3.64, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cn1
InChIKey: FYTAUNFPOYWHBC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 257.32, ALogP 3.11, HBA 5, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)o1
InChIKey: GIJAQUXIFBQYRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.82, ALogP 7.21, HBA 8, HBD 0, PSA 95.66, QED 0.24
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)o1
InChIKey: XMYJKHYCIGUAKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 624.32, ALogP 8.64, HBA 8, HBD 0, PSA 95.66, QED 0.18
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F
InChIKey: VVECGOCJFKTUAX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 274.32, ALogP 3.85, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCF)cc2)cc1
InChIKey: JOBDZRATDLECSG-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 299.39, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCF)cc2)cc1
InChIKey: LZGBYOJNDHEIIK-CMDGGOBGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 355.5, ALogP 6.59, HBA 2, HBD 1, PSA 21.26, QED 0.34
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCF)cc2)cc1
InChIKey: SRAKOTPBRHFCNM-VOTSOKGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 327.44, ALogP 5.81, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCF)cc2)cc1
InChIKey: DKEMFFOLDPGPRS-ZHACJKMWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.55, ALogP 7.37, HBA 2, HBD 1, PSA 21.26, QED 0.27
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCCCF)cc2)cc1
InChIKey: UWYDVPLWQHNSGR-OUKQBFOZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 411.61, ALogP 8.15, HBA 2, HBD 1, PSA 21.26, QED 0.22
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCCCCCCCCCF)cc2)cc1
InChIKey: ZTSFLBWYOVYUAB-VHEBQXMUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 495.77, ALogP 10.49, HBA 2, HBD 1, PSA 21.26, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MVMOMSLTZMMLJR-FMIVXFBMSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 280.4, ALogP 4.53, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccccc2I)cc1
InChIKey: TWQVYDJRJAQSME-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 349.22, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCCCCCCCCCCCF)cc2)cc1
InChIKey: AUUMQVZRQARMSP-QZQOTICOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 523.82, ALogP 11.27, HBA 2, HBD 1, PSA 21.26, QED 0.11
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCCCCCCCCCCCCCCCF)cc2)cc1
InChIKey: WOMHHZBUSVBZFX-OCOZRVBESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.93, ALogP 12.83, HBA 2, HBD 1, PSA 21.26, QED 0.08
Compound (SMILES): CN(C)c1ccc(/C=C/c2cccc(I)c2)cc1
InChIKey: HGAUMLIZSZITJD-VOTSOKGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 349.22, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCC(CO)C[18F])cc2)cc1
InChIKey: MIAAEZHCLGEOTC-XUZJFQRFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.39, ALogP 3.86, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): CC(C)=CCc1c(O)cc(C(=O)[C@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4O)c3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)cc1O
InChIKey: BDUDECZOBBDZCJ-CQZGAYFHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 678.73, ALogP 7.45, HBA 10, HBD 8, PSA 195.98, QED 0.05
Compound (SMILES): CC(C)=CCc1c(O)cc(C(=O)[C@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)cc1O
InChIKey: PXFKYAIDSYKIJA-DLBCFTNOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 662.74, ALogP 7.75, HBA 9, HBD 7, PSA 175.75, QED 0.05
Compound (SMILES): CC(C)=CCc1c(O)cc(C(=O)[C@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(C)C[C@@H]2c2ccc(O)cc2)cc1O
InChIKey: MYKDNKGHXHALEF-SJIVMEQQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 646.74, ALogP 8.04, HBA 8, HBD 6, PSA 155.52, QED 0.06
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCCCCCF)cc2)cc1
InChIKey: CAJXRUZXMOHNRR-CCEZHUSRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.66, ALogP 8.93, HBA 2, HBD 1, PSA 21.26, QED 0.18
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCCCCCCCCCCCCCCCF)cc2)cc1
InChIKey: KUPMZKJULILHTM-WUKNDPDISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.71, ALogP 9.71, HBA 2, HBD 1, PSA 21.26, QED 0.15
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(I)cc2)cc1
InChIKey: RCVUDYJMEJWTNN-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.22, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2cccc(I)c2)cc1
InChIKey: JOWKFRQXYWFEHD-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.17, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): Oc1ccc(/C=C/c2cccc(I)c2)cc1
InChIKey: ASEXKNGMNUFVRL-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.14, ALogP 4.17, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: JHFKAICFACMATE-UVWAWMSZSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.2, ALogP -2.17, HBA 9, HBD 6, PSA 208.61, QED 0.28
Compound (SMILES): COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O
InChIKey: NJSVXZLVNLOVCG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 278.29, ALogP 0.32, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): CCC1(CC)C(=O)N(c2ccccc2CSc2nccn2C)C1=O
InChIKey: XTIOLKJWQGEVQW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.45, ALogP 3.39, HBA 5, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1
InChIKey: TUESBQKXFVYGKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 375.25, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1
InChIKey: VVTXECFDYGXGOR-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 464.5, ALogP 3.78, HBA 8, HBD 2, PSA 111.67, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1
InChIKey: ARUFARLPAYCTLL-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 249.27, ALogP 2.42, HBA 5, HBD 1, PSA 81.16, QED 0.9
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)cc2)C1=O
InChIKey: NQYSONDNZRIGFI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 396.54, ALogP 5.27, HBA 5, HBD 0, PSA 50.27, QED 0.32
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4o3)cc2)C1=O
InChIKey: KIUFXEWEDXIXQV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 380.47, ALogP 4.8, HBA 5, HBD 0, PSA 63.41, QED 0.35
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: YBHQCJILTOVLHD-YVMONPNESA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of Mre11 exonuclease activity (unknown origin) in cell free extracts
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 220.25, ALogP 1.53, HBA 4, HBD 3, PSA 73.18, QED 0.63
Compound (SMILES): CCC1(CC)C(=O)N(c2ccccc2C)C1=O
InChIKey: QNAKQLGCEYBHNC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 231.29, ALogP 2.67, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCC1(CC)C(=O)N(c2cccnc2)C1=O
InChIKey: OHEZXQVPDSACCJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 218.26, ALogP 1.76, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(C)nc2)C1=O
InChIKey: PFYCIJUQCNQGJE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 232.28, ALogP 2.07, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc(Cl)c1
InChIKey: BVHXJXQDOFAUQY-GHVJWSGMSA-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 335.79, ALogP 6.01, HBA 3, HBD 1, PSA 53.82, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C(C(C)=O)=C(C)N2)cc1
InChIKey: QCGFIJGOECVRBW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.51, ALogP 4.74, HBA 6, HBD 1, PSA 83.1, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: QBSPAEJMRDXZOA-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.47, ALogP 3.18, HBA 6, HBD 0, PSA 62.47, QED 0.63
Compound (SMILES): CCn1ccnc1C(O)c1cccc(OC)c1OC
InChIKey: HJHVGCGDAJCGMZ-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 262.31, ALogP 2, HBA 5, HBD 1, PSA 56.51, QED 0.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccccc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: REYZTLDFNDLPPL-RROWVDKYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 736.76, ALogP 6.24, HBA 7, HBD 5, PSA 179.41, QED 0.07
Compound (SMILES): C[C@H](NC(=O)C(CC1CC(c2ccccc2)=NO1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: LIOSIPYHSGHPQG-HXIUBBBLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 621.63, ALogP 4.54, HBA 7, HBD 4, PSA 163.62, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccc(C(F)(F)F)cc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: QNKOPOVZWSEPHB-KDJZUGQXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 804.76, ALogP 7.26, HBA 7, HBD 5, PSA 179.41, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccc(-c3ccccc3)cc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: SICGILBDGWFFNA-FGIOIFSOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 812.86, ALogP 7.91, HBA 7, HBD 5, PSA 179.41, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NQZSKNRMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ICSDSFFBTUMVKX-UQLRSZRFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 743.8, ALogP 7.57, HBA 5, HBD 5, PSA 157.82, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-XLKDAERCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NINLVYDZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-ZCLHRBOTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-FFYHKYONSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-JHOVWCEZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): CN1CC=Nc2c1nc(N)[nH]c2=O
InChIKey: NJYUAWHEKRBMQB-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 179.18, ALogP -0.5, HBA 5, HBD 2, PSA 87.37, QED 0.56
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: AVZZQPCQWAZPGG-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 564.07, ALogP -1.31, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1cc(Cl)ccc1C
InChIKey: GNEGOXDKOUMPJX-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 365.26, ALogP 4.97, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): C=C(C)CSc1cc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIKey: SDZMBKUVSKUCFK-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 319.43, ALogP 4.66, HBA 4, HBD 1, PSA 73.6, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSC(N)=O)cc1Cl
InChIKey: YUTNYKCJOPVWMD-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC#N)ccc12
InChIKey: CHEJMMUWVPMMQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.21, ALogP 2, HBA 4, HBD 0, PSA 63.23, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-PFESQZPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain expressed in CHO cells after 90 mins by fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): CCC1(CC)C(=O)N(c2cccc3ccccc23)C1=O
InChIKey: JIRCKTLRDUFRMM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 267.33, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): NC(=O)SCC(=O)Nc1cccc(Cl)c1
InChIKey: IHUXDOWGVBEMAB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nncs2)c(OC)c1
InChIKey: CBBLUPCVEXDGFP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.29, ALogP 1.81, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: ZUDFUOAUMQBEHH-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 332.4, ALogP 3.49, HBA 3, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CC(C(=O)O)c1nn(C)c2nc(N)[nH]c(=O)c2c1=O
InChIKey: XUKTUWRGSZSUGO-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.23, ALogP -1.21, HBA 7, HBD 3, PSA 143.96, QED 0.62
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CSc3nc4cc(C(=O)O)ccc4o3)cc2)C1=O
InChIKey: JWJMGNYAKNROTK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 424.48, ALogP 4.5, HBA 6, HBD 1, PSA 100.71, QED 0.34
Compound (SMILES): Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C
InChIKey: VZWKCQAZRNUHRA-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 339.49, ALogP 2.86, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): CN1CC(C(=O)O)=Nc2c1nc(N)[nH]c2=O
InChIKey: LLLLJZKILITAII-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 223.19, ALogP -1.04, HBA 6, HBD 3, PSA 124.67, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(=N)NC2=O)cc1
InChIKey: VLWZKYOCVFKBBT-TWGQIWQCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 234.28, ALogP 1.83, HBA 4, HBD 2, PSA 62.18, QED 0.77
Compound (SMILES): CCC1(CC(C)C)C(=O)N(c2ccccc2)C1=O
InChIKey: IDCYZOAEGDFOSJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 245.32, ALogP 3, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CCCCC1(CC)C(=O)N(c2ccccc2)C1=O
InChIKey: OMJBWYRKWVXDDX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 245.32, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
InChIKey: IDENMZZQOVIJOU-LSFURLLWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.72, ALogP 4.12, HBA 5, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
InChIKey: SULMLRBYXGQSKE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.61, ALogP 4.69, HBA 6, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: DXEIVYGUSNQVQA-UTKZUKDTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 391.47, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)C(=S)SSC(=S)N(CC)Cc1ccccc1
InChIKey: LHVXHXIGDKZIBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.69, ALogP 5.98, HBA 4, HBD 0, PSA 6.48, QED 0.42
Compound (SMILES): S=C(SSC(=S)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIKey: RXSZRGMRAQEECZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.66, ALogP 5.05, HBA 4, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIKey: NIGQJHUEVLJHRJ-VLGQDORFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.52, ALogP 3.45, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIKey: KROHCDCVAGGBSF-WMTVXVAQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.55, ALogP 3.84, HBA 6, HBD 0, PSA 89.98, QED 0.37
Compound (SMILES): C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: URZCVJJZSUHTQX-NEPJUHHUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 279.34, ALogP 1.84, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): C=CCCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: CKWXNKGISRYRSO-OLZOCXBDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.36, ALogP 2.23, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
InChIKey: DYDUFLRXXWEPTB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 392.41, ALogP 4.14, HBA 6, HBD 2, PSA 100.88, QED 0.5
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1cccc2ccccc12)CCCC3
InChIKey: QBNGRDQEQKAJRX-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): CCN(CC)C(=S)CSC(=S)N(CC)CC
InChIKey: CNCIYWYBJUTHQW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 278.51, ALogP 3.02, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCCc1ccccc1
InChIKey: KKPHFVJYRUNQQU-VJFOWDLASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.59, ALogP 4.72, HBA 6, HBD 0, PSA 89.98, QED 0.29
Compound (SMILES): C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: YVOHUYLNINAICN-KNQAVFIVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 407.51, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: RGKPNOXROOKWJX-AEFFLSMTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 357.45, ALogP 3.28, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): COc1cc2oc(=O)c(Cc3c(O)c4cc(OC)c(OC)cc4oc3=O)c(O)c2cc1OC
InChIKey: QBPJMTXRFMJGAJ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 456.4, ALogP 2.94, HBA 10, HBD 2, PSA 137.8, QED 0.42
Compound (SMILES): S=C(SSC(=S)N1CCSCC1)N1CCSCC1
InChIKey: PJJXATNEHBOAAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.65, ALogP 3.04, HBA 6, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1
InChIKey: OOBDBFPYJXJEHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11884
Assay: Inhibition of recombinant rat ALDH activity in liver mitochondria
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.6, ALogP 1.43, HBA 6, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CN(C)C(=S)SC(=S)N(C)C
InChIKey: REQPQFUJGGOFQL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.38, ALogP 1.41, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: JAGXXIJCMPVOFC-GCJKJVERSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CNC1=O
InChIKey: NQDBXDDVKPOLEB-DYVFJYSZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.37, ALogP 2.57, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCCC4)CCCC3
InChIKey: JPIJTYZBTQWJKI-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.48, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): O=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIKey: BJJLMCGAKMRHBT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.75, ALogP 4.62, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: XLBHDIYWMSFKIS-OFNKIYASSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.54, ALogP 4.34, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
InChIKey: DLPTXAHVYPPGPQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.35, ALogP 3.52, HBA 6, HBD 2, PSA 100.88, QED 0.53
Compound (SMILES): Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
InChIKey: YBMLSPDMGFNSQM-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.41, ALogP 4.14, HBA 6, HBD 2, PSA 100.88, QED 0.5
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1ccc2ccccc2c1)CCCC3
InChIKey: KNKZVMSSULFNJW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: UYWRUEVDNQJADG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.73, ALogP 4.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN1C(=O)CCC1=O
InChIKey: SQSHBJWLWQSASB-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.57, ALogP 6.28, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c12
InChIKey: QPGNBIKZCZLZOF-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.35, ALogP 2.92, HBA 8, HBD 2, PSA 119.34, QED 0.51
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3
InChIKey: AGXYLUCTDKGDGR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 306.36, ALogP 3.97, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1oc2ccc3c(c2c(O)c1Cc1cccc2ccccc12)CCCC3
InChIKey: RTNKJVPYENADGO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51