lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)c1O
InChIKey: OBVSXVXAWMTVAY-KEBDBYFISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.37, ALogP 1.05, HBA 6, HBD 3, PSA 109.25, QED 0.48
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1ccc2[nH]ncc2c1
InChIKey: PVDFUUOBJHKMRT-UBKPWBPPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.05, ALogP 4.54, HBA 3, HBD 2, PSA 61.27, QED 0.63
Compound (SMILES): O=C(O)c1cc(N/N=C/C=C/c2ccccc2)ccc1Cl
InChIKey: IIYBXMWVSGZMSX-UOMISXDJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.75, ALogP 4.15, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1
InChIKey: NUWGCWCYSCHDPZ-KEBDBYFISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.43, ALogP 2.25, HBA 9, HBD 2, PSA 132.7, QED 0.35
Compound (SMILES): O=C(/C=N/O)CCCCCCN1CCCCC1
InChIKey: NSABKWZEWGAKRC-WYMLVPIESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.35, ALogP 2.45, HBA 4, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\SCC(=O)N2c2cc(C)ccc2C)cc1
InChIKey: YZIKIJAUSMVAGC-VZCXRCSSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 3.39, HBA 4, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(C)=O
InChIKey: LNGJPSMEBILURB-OEAKJJBVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.89, ALogP 3.43, HBA 6, HBD 0, PSA 54.37, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O
InChIKey: ADVTVMBCQMOGQU-DEDYPNTBSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 403.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.3, QED 0.57
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)Cc1ccccc1
InChIKey: KTSPOQZKNUOQKR-WSDLNYQXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.26, ALogP 4.06, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): Cc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: DFOGHVCWIVLHST-WGOQTCKBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: VOIWWGCVDFCTAW-WKSPYJHRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.36, ALogP 2.38, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccc(Cl)cc1
InChIKey: QQJCLGLEPLVBFZ-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.86, ALogP 4.16, HBA 6, HBD 2, PSA 71.75, QED 0.41
Compound (SMILES): O=C(CSc1ccccc1)N/N=C/c1ccccc1O
InChIKey: KAZXHYKPOGAUNF-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 2.63, HBA 4, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)s2)c1
InChIKey: NATIZGUKFQFMMF-FSJBWODESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.88, ALogP 4.2, HBA 5, HBD 2, PSA 83.45, QED 0.5
Compound (SMILES): Cc1cc(/C=N/NC(N)=O)c(C)n1C1CCCCC1
InChIKey: OPJPYFKODQQFQX-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.36, ALogP 2.61, HBA 3, HBD 2, PSA 72.41, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C
InChIKey: YNJGIRCXBRHVAS-KOEQRZSOSA-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 419.48, ALogP 4.62, HBA 5, HBD 2, PSA 81.18, QED 0.3
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1ccc(OC)c(OC)c1
InChIKey: IKAROKZPCVVDII-BUVRLJJBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.48, ALogP 4.12, HBA 8, HBD 1, PSA 112.01, QED 0.29
Compound (SMILES): Br.OCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccccc1
InChIKey: MLGIAFLAUYFVIV-TVWXOORISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.4, ALogP 3.17, HBA 6, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1Oc1nc(Cl)ncc1F
InChIKey: OLRDVJCOCQUYSQ-DENHBWNVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.73, ALogP 2.54, HBA 8, HBD 0, PSA 87.31, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC
InChIKey: BKKSJYWURUEGIB-LFVJCYFKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.52, ALogP 3.29, HBA 6, HBD 1, PSA 97.3, QED 0.42
Compound (SMILES): CCOc1ccccc1/C=N\Nc1cnn(Cc2ccccc2)c(=O)c1Cl
InChIKey: NEGOOUDPMCWUJM-UUYOSTAYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.85, ALogP 3.79, HBA 6, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: FPVWONMODUMUJO-LSHDLFTRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): O=S(=O)(Oc1ccccc1/C=N/n1cnnc1)c1ccccc1
InChIKey: AFOUUBZTICDWFD-VCHYOVAHSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.35, ALogP 1.93, HBA 7, HBD 0, PSA 86.44, QED 0.53
Compound (SMILES): Cc1cc(C)nc(N/N=C2/CCSc3ccc(F)cc32)n1
InChIKey: PKSGUSSZBFEDTL-UYRXBGFRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 3.54, HBA 5, HBD 1, PSA 50.17, QED 0.86
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)c(OC)c1
InChIKey: ZUBRNYPNVDXBBE-FSJBWODESA-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 453.46, ALogP 2.94, HBA 9, HBD 1, PSA 130.11, QED 0.3
Compound (SMILES): CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: WJWHKLCNXGDWBW-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.51, ALogP 4.31, HBA 9, HBD 2, PSA 109.31, QED 0.35
Compound (SMILES): CC(/C=N\N1CCN(Cc2ccc(C)cc2)CC1)=C\c1ccccc1
InChIKey: UOHOVYKBZWJONO-CSEVQEJTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.48, ALogP 4.2, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): Cc1ccc(Oc2ncccc2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QUNJCTKTIKKJHQ-WYMPLXKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.27, ALogP 6.04, HBA 4, HBD 0, PSA 43.71, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: VWLZIFMOIBEMBS-RQZCQDPDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccccc3)S2)c1
InChIKey: DCPLUCSKYAHSDW-XDOYNYLZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 1, PSA 71, QED 0.86
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)N/N=C/c1ccccc1F
InChIKey: FKTAOUGCEILMEG-UFWORHAWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.2, ALogP 3.87, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Sc1nncn1/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: OCVHGOBAFPJDOW-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.36, ALogP 1.29, HBA 7, HBD 1, PSA 55.54, QED 0.68
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)CNC2=O)cc1
InChIKey: GBPNOOCTHUBIDU-YRNVUSSQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.27, ALogP 0.37, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1ccccc1OCCOc1cccc(/C=N/NC(=O)Cc2nnc(N)s2)c1
InChIKey: GMTLMFNSJNJIFF-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.49, ALogP 2.58, HBA 8, HBD 2, PSA 111.72, QED 0.32
Compound (SMILES): C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1
InChIKey: YYANKMOIHCSMMB-OPEKNORGSA-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 544.43, ALogP 3.99, HBA 8, HBD 2, PSA 118.7, QED 0.16
Compound (SMILES): Cn1nccc1/C=N/NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1
InChIKey: RMQVCMNXIDFISK-GIJQJNRQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.79, ALogP 1.99, HBA 8, HBD 1, PSA 120.24, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIKey: XGNCGWYRXNMWGW-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.73, ALogP 4.75, HBA 4, HBD 1, PSA 67.76, QED 0.42
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=N\Nc1cccc(Cl)c1
InChIKey: SQHROYQWWZYWAP-YVLHZVERSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.7, ALogP 1.9, HBA 6, HBD 2, PSA 103.58, QED 0.65
Compound (SMILES): O=C1C(/C=N/C2CC2)=C(O)c2ccccc21
InChIKey: FQTOMXXKMRJDBV-VGOFMYFVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.24, ALogP 2.39, HBA 3, HBD 1, PSA 49.66, QED 0.77
Compound (SMILES): C=C1CCC(C)C(C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O
InChIKey: ONFWNHLCKGVKGW-JCFRVBNTSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.42, ALogP 4.2, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1CCc1ccccc1
InChIKey: LDYIAMDIOMLQBS-LVWGJNHUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.49, ALogP 2.82, HBA 6, HBD 1, PSA 83.89, QED 0.59
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC
InChIKey: IZOFUPNVUOGQTP-LFVJCYFKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.52, ALogP 4.07, HBA 9, HBD 2, PSA 96.79, QED 0.41
Compound (SMILES): COCCNC(=O)Cn1cc(/C=N/NC(=O)c2ccc(Oc3ccc(O)cc3)cc2)c2ccccc21
InChIKey: KVJLOFUTHBNXJK-MUFRIFMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.53, ALogP 3.67, HBA 7, HBD 3, PSA 114.18, QED 0.18
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: YEFJYDGJGVDVDJ-SRZZPIQSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 85.35, QED 0.43
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccnc2)c1O
InChIKey: ZLFUPGPCKIMXIY-LZYBPNLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.27, ALogP 1.47, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C#N)cc2)s1
InChIKey: RUUPDKBUONOQAD-TVXJZBATSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.39, ALogP 1.53, HBA 4, HBD 1, PSA 73.72, QED 0.91
Compound (SMILES): CCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: VNHUSQSYRXNIKP-JQIJEIRASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.83, ALogP 4, HBA 7, HBD 1, PSA 85.42, QED 0.62
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CNc2cccc(C)c2)ccc1OC(=O)c1ccccc1
InChIKey: ADDTWEXIYFUECG-JVWAILMASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.02, QED 0.23
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ZPAPGYULPDKHOF-FCDQGJHFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.46, ALogP 4.55, HBA 8, HBD 1, PSA 99.08, QED 0.47
Compound (SMILES): CC(C)C1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1
InChIKey: XLYIKINYBVURBX-RELWKKBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.43, ALogP 4.56, HBA 3, HBD 2, PSA 44.62, QED 0.64
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccco2)n(C)c1C
InChIKey: RRXXHEWNFIKRFH-YPKPFQOOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.33, ALogP 1.91, HBA 6, HBD 0, PSA 73.8, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1
InChIKey: UEMNXWIBYPWNQD-XSFVSMFZSA-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 325.41, ALogP 2.72, HBA 4, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): COc1ccc(/C=N/O)cc1COc1ccc(NC(C)=O)cc1
InChIKey: VUXMHRFKJSNYGO-VCHYOVAHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.34, ALogP 3.04, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): C/C(=N\OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1
InChIKey: DSGUUCKFTJMEJZ-VXLYETTFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.79, ALogP 4.55, HBA 4, HBD 0, PSA 45.38, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: CRECUBHZFRMINT-DJKKODMXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1OC
InChIKey: GCXWBGFAXBXDHA-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.33, ALogP 0.55, HBA 8, HBD 1, PSA 86.85, QED 0.64
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)CC1
InChIKey: KQSMMLRUTKMYPZ-LSHDLFTRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.9, ALogP 1.88, HBA 10, HBD 2, PSA 140.35, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: OWQCVAGOYIOPDA-DTQAZKPQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): CC(=O)/C=C(\C)Nc1ccccc1O
InChIKey: DQRCPPWVTPMGHV-BQYQJAHWSA-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 191.23, ALogP 2.3, HBA 3, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): C/C(=N\CCCn1ccnc1)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1O
InChIKey: QCIMWVGUPBTYHS-DEDYPNTBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 2.89, HBA 8, HBD 1, PSA 111.37, QED 0.3
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1O
InChIKey: WVTGQVWYFSCIQK-HAVVHWLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.56, ALogP 1.56, HBA 7, HBD 2, PSA 111.54, QED 0.48
Compound (SMILES): C(=N/Nc1cc(N2CCCCC2)ncn1)\c1ccco1
InChIKey: CVKGJUIGFMCKBY-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 2.51, HBA 6, HBD 1, PSA 66.55, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(N)=O
InChIKey: NGYJVRYTHYFJHZ-AWQFTUOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.36, ALogP 1.11, HBA 6, HBD 2, PSA 115.9, QED 0.55
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O
InChIKey: OCCHXRIECTYXSN-VGOFMYFVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 289.3, ALogP 1.44, HBA 8, HBD 3, PSA 112.75, QED 0.56
Compound (SMILES): CN(C)c1ccc(/N=C/c2cccn2C)cc1
InChIKey: XORTWRWOUPGVIK-RVDMUPIBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 227.31, ALogP 2.84, HBA 3, HBD 0, PSA 20.53, QED 0.74
Compound (SMILES): CC1=C/C(=N\Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1
InChIKey: NQSCBKIUPMTLEE-FOWTUZBSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.34, ALogP 4.13, HBA 4, HBD 1, PSA 67.53, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)CC1(C)OCCCO1
InChIKey: UISSJPMDIPWXHV-DEDYPNTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.4, ALogP 2.84, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): C/C(=N/C1CC1)C1=C(O)c2ccccc2C1=O
InChIKey: SCQVYKLRVXSLTR-NVNXTCNLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 227.26, ALogP 2.78, HBA 3, HBD 1, PSA 49.66, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1
InChIKey: SKRKKLVWIJOXCD-GXDHUFHOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.31, ALogP 1.91, HBA 5, HBD 1, PSA 101.67, QED 0.52
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc2ccccc12
InChIKey: GNUJTJCHZXDAHP-RVDMUPIBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 2.32, HBA 5, HBD 1, PSA 93.18, QED 0.53
Compound (SMILES): Cc1ccc(Cn2cc(/C=N/NC(=O)Cc3nnc(NC(=O)c4ccc(C)cc4)s3)c3ccccc32)cc1
InChIKey: FCFIMGYJKSFKSJ-OKCVXOCRSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.63, ALogP 5.1, HBA 7, HBD 2, PSA 101.27, QED 0.22
Compound (SMILES): Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(CC(=O)Nc4cc(C)cc(C)c4)CC3)=C(O)C2)cc1
InChIKey: HXEOSYDNVNQTGW-ZCTHSVRISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.66, ALogP 4.2, HBA 6, HBD 2, PSA 85.24, QED 0.53
Compound (SMILES): C/C(=N\OCc1ccc(C#N)cc1)c1ccccc1
InChIKey: QXBFQXJFASIPBO-QGOAFFKASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 3.5, HBA 3, HBD 0, PSA 45.38, QED 0.62
Compound (SMILES): COc1ccc(/C=N/Nc2nnc(-c3ncc[nH]3)c3ccccc23)cc1
InChIKey: VIDGFQHSTLVMLN-WSDLNYQXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.38, ALogP 3.47, HBA 6, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(C)o2)c1
InChIKey: ADRMEMUXRDSVNY-FYJGNVAPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.46, ALogP 3.16, HBA 6, HBD 2, PSA 110, QED 0.46
Compound (SMILES): C/C(CC(C)C)=N\NC(=O)Nc1ccccc1
InChIKey: CMDRPZWMFUXYRN-RVDMUPIBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.31, ALogP 3.23, HBA 2, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): O=C(CC1SC(N/N=C/c2cccs2)=NC1=O)Nc1ccc(Cl)cc1
InChIKey: GALCAYFLGQEHIR-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.89, ALogP 3.35, HBA 6, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COC(=O)C1Cc2ccccc2CN1S(C)(=O)=O
InChIKey: JQHOTAKJQTZBSO-IOIYAODCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.42, ALogP 1.29, HBA 7, HBD 2, PSA 131.55, QED 0.34
Compound (SMILES): COCCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: ADULVPJPCVFUPI-VZCXRCSSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.51, ALogP 1.26, HBA 8, HBD 1, PSA 122.21, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)cnn1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: CRWYHRQXZLYCLU-WYMPLXKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.84, ALogP 2.87, HBA 6, HBD 2, PSA 101.27, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: RVULRFTVEHUYDI-OEAKJJBVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309573.4 nM (pChEMBL 2.200000047683716)
Descriptors: MW 409.28, ALogP 4.79, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C
InChIKey: TWNWSFGZBMCDOH-ACCUITESSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.5, ALogP 3.08, HBA 8, HBD 1, PSA 101.77, QED 0.31
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccccc1)c1cnccn1
InChIKey: NXRIKYCPEHSUOH-VQLDENSZSA-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 286.72, ALogP 2.47, HBA 4, HBD 1, PSA 67.24, QED 0.69
Compound (SMILES): CCOc1ccc(Oc2c(/C=N/NC(N)=O)c(C)nn2-c2ccccc2)cc1
InChIKey: IOMLSGKUHRCIIK-LPYMAVHISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.42, ALogP 3.37, HBA 6, HBD 2, PSA 103.76, QED 0.48
Compound (SMILES): CN(C)/C=N/c1ncc(C(=O)c2ccc3ccccc3c2)s1
InChIKey: IHHSPQVELDNNDN-YBFXNURJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.39, ALogP 3.75, HBA 4, HBD 0, PSA 45.56, QED 0.42
Compound (SMILES): C/C(=N/NC(=O)c1cnccn1)c1cccs1
InChIKey: AENMUEMRRIRMLH-ZSOIEALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.3, ALogP 1.69, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): CC/N=C1\SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC
InChIKey: PKQGWJGIBVURJG-VXPUYCOJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.51, ALogP 2.09, HBA 6, HBD 1, PSA 80.23, QED 0.69
Compound (SMILES): Oc1nc2cc(/N=C/c3c(O)ccc4cc(Br)ccc34)ccc2[nH]1
InChIKey: AQWGSBHYJQLIAU-AWQFTUOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.22, ALogP 4.64, HBA 4, HBD 3, PSA 81.5, QED 0.44
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc(-c2ccccc2)o1
InChIKey: BIBQAFGYQABATM-UDWIEESQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.34, ALogP 3.76, HBA 5, HBD 1, PSA 69.34, QED 0.59
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: NXLMOEWJQMDGNV-NTUHNPAUSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.25, ALogP 1.84, HBA 7, HBD 2, PSA 113.54, QED 0.5
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: QAZWGFGJOJFUGT-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.75, ALogP 3.98, HBA 3, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2nn(C)cc2Br)ccc1OCc1ccccc1Cl
InChIKey: IVDLLDPYBLVDJE-BHGWPJFGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.77, ALogP 4.58, HBA 6, HBD 1, PSA 77.74, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(NC(C)=O)cc2)c1
InChIKey: APXCNDOFEMVAHR-DHRITJCHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.45, ALogP 2.11, HBA 6, HBD 4, PSA 137.99, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1c[nH]c2ccccc12
InChIKey: VVRUPQSHUAESLY-IFRROFPPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.21, ALogP 3.42, HBA 4, HBD 2, PSA 75.71, QED 0.54
Compound (SMILES): C/C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N\O
InChIKey: MUJBXBDSNZJSNY-CPNJWEJPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.35, ALogP 2.66, HBA 4, HBD 2, PSA 73.13, QED 0.52