lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1
InChIKey: KWDCEXLAZZIETB-BRJLIKDPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.12, ALogP 5.53, HBA 9, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): O=C(NCc1ccccn1)/C(=N/O)c1ccccc1
InChIKey: OXIIGFYNROKCEF-GHRIWEEISA-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 255.28, ALogP 1.58, HBA 4, HBD 2, PSA 74.58, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ccccn2)c1
InChIKey: ANYNTLXKWHUHFL-NTEUORMPSA-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 242.24, ALogP 2.44, HBA 5, HBD 1, PSA 80.42, QED 0.51
Compound (SMILES): CCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(O)n1
InChIKey: XZQJMGCHAHSRTJ-LDADJPATSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.41, ALogP 3.54, HBA 6, HBD 2, PSA 83.29, QED 0.42
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCC2
InChIKey: RNNWAKHOFWQFNG-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.3, ALogP 3.45, HBA 4, HBD 0, PSA 49.29, QED 0.76
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: ZBRGIXYLMKBBCL-DHRITJCHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 472.95, ALogP 3.76, HBA 7, HBD 1, PSA 106.58, QED 0.3
Compound (SMILES): CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIKey: JVGNLFBBEICTMO-CIAFOILYSA-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 413.46, ALogP 3.7, HBA 6, HBD 2, PSA 121.9, QED 0.25
Compound (SMILES): CN(C)/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: AQJFDRVAPPBQNG-UXBLZVDNSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13846.98 nM (pChEMBL 4.860000133514404)
Descriptors: MW 209.21, ALogP 1.2, HBA 5, HBD 1, PSA 78.97, QED 0.46
Compound (SMILES): CC/C(C)=N\Nc1nnc(Cl)c2ccccc12
InChIKey: PMXBAFJUCVAIOS-ZSOIEALJSA-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 248.72, ALogP 3.48, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): COC(C(=O)N/N=C(\C)c1ccc(O)cc1)c1ccccc1
InChIKey: SWLKGSAZGCJSME-LDADJPATSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.34, ALogP 2.62, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1
InChIKey: LTDDDBKOTWZJAO-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1-n1cccc1
InChIKey: ZFABSKIWHBYPGJ-GZTJUZNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.3, ALogP 2.74, HBA 6, HBD 1, PSA 102.67, QED 0.44
Compound (SMILES): Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccccn1
InChIKey: OLDXKSBNFBZVJW-GIJQJNRQSA-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 344.17, ALogP 3.96, HBA 5, HBD 1, PSA 71.51, QED 0.73
Compound (SMILES): CCOC(=O)C(/C(C)=N/NC(=O)C1CC1c1ccccc1)C(C)C
InChIKey: CHCWYMNYPFSZEB-DEDYPNTBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.43, ALogP 3.12, HBA 4, HBD 1, PSA 67.76, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)CC2N=C(Cc3ccccc3)NNC2=O)cc1OC
InChIKey: YBQUQXLFJRDCNK-LPYMAVHISA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.45, ALogP 1.19, HBA 7, HBD 3, PSA 113.41, QED 0.45
Compound (SMILES): c1ccc(N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: HFVSKXYROMFJSV-LTGZKZEYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.34, ALogP 3.47, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): COc1cc(/C=N\Nc2nc3ccccc3o2)cc(OC)c1OC
InChIKey: FKVNRRVOINSYRD-ZDLGFXPLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 3.3, HBA 7, HBD 1, PSA 78.11, QED 0.55
Compound (SMILES): C/C(CC(=O)Nc1ccccc1F)=N\NC(=O)Cc1ccc(Cl)cc1
InChIKey: GEQDJJCLFAMFCA-WSDLNYQXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.8, ALogP 3.54, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): O=C(NCCNCc1ccccc1)c1ccco1.O=C(O)C(=O)O
InChIKey: JNBYRYYULZFOKY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9149 nM (pChEMBL 5.039999961853027)
Descriptors: MW 244.29, ALogP 1.8, HBA 3, HBD 2, PSA 54.27, QED 0.76
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: UOSITHFJMUAPBQ-LFVJCYFKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.52, ALogP 3.05, HBA 6, HBD 1, PSA 97.3, QED 0.4
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: BFHAEMAYRHSVBH-LZMXEPDESA-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 311.35, ALogP 3.18, HBA 6, HBD 1, PSA 93.31, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1
InChIKey: AQGSAZLVQXKQRJ-OVVQPSECSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.44, ALogP 4.18, HBA 5, HBD 2, PSA 83.03, QED 0.36
Compound (SMILES): CC(C)(C)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.Cl
InChIKey: ZCYVOJHUYUEUEW-AWFSDRIXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.7, ALogP 2.68, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/Nc1ccccn1
InChIKey: QWTCSBKBJCYERN-GIJQJNRQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 265.24, ALogP 3.55, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: AOWZKTAGLHAXBR-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.28, ALogP 3.31, HBA 4, HBD 1, PSA 39.07, QED 0.84
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)cc1OC
InChIKey: VOADUCNXWYAILJ-ZMOGYAJESA-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 408.5, ALogP 3.66, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O
InChIKey: MOUFTZXKPJIVSJ-HZHRSRAPSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.45, ALogP 3.77, HBA 4, HBD 3, PSA 73.72, QED 0.28
Compound (SMILES): CC(C)/C=N/Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: GKILDZIQWMKYIG-VIZOYTHASA-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 324.25, ALogP 4.63, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BPRSJCFIBAJZJA-KOEQRZSOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.56, ALogP 3.11, HBA 6, HBD 1, PSA 91.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1
InChIKey: LKVFRYFNGCWALG-JFLMPSFJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.46, ALogP 4.25, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1
InChIKey: JCSZKIHFZBTDSB-OEAKJJBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 3.72, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): COc1cccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)c1
InChIKey: UIDWEEDDPWUJMC-SFQUDFHCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.29, ALogP 0.46, HBA 7, HBD 2, PSA 97.61, QED 0.8
Compound (SMILES): COc1ccc(-c2c/c(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1
InChIKey: DDEYQXWHUSNBFG-NFFVHWSESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.5, ALogP 5.14, HBA 6, HBD 0, PSA 61.66, QED 0.39
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccsc2)c1C
InChIKey: SEFLPDGXFQMXCS-WLRTZDKTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.38, ALogP 3.19, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): NC(=O)COc1cccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)c1
InChIKey: POHFOKYIFJGGSS-LPYMAVHISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 362.39, ALogP 2.11, HBA 5, HBD 2, PSA 98.71, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1OC
InChIKey: UJLHGUOSFNLMBK-VCHYOVAHSA-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 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: ABZOHHUQMWCWCD-OQLLNIDSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.31, ALogP 0.17, HBA 5, HBD 2, PSA 91.23, QED 0.6
Compound (SMILES): CCOC(=O)/C(C#N)=C(\O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OGBMUWVBBNUUKA-MSUUIHNZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.34, ALogP 3.2, HBA 7, HBD 2, PSA 142.56, QED 0.2
Compound (SMILES): NC(=O)N/N=C/c1c(F)cccc1F
InChIKey: ZQWFSMXEVNWYPN-UUILKARUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 199.16, ALogP 0.97, HBA 2, HBD 2, PSA 67.48, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1cccc(O)c1)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: RCPMKGXFUHBLMH-AFUMVMLFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.4, ALogP 3.94, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: NHCNHNRZDRIZPO-AOKOCQCDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.29, ALogP 2.06, HBA 5, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)C1c1ccc(O)cc1
InChIKey: NMSFRKGEMRYGAN-OQKWZONESA-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 361.4, ALogP 4.36, HBA 5, HBD 2, PSA 79.12, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccccc3F)CC2)cc1
InChIKey: MSFGVUALBGAALG-OEAKJJBVSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 2.4, HBA 4, HBD 1, PSA 47.94, QED 0.63
Compound (SMILES): Cc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1
InChIKey: CCFNMCDSUFVNST-CXUHLZMHSA-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 279.3, ALogP 2.89, HBA 6, HBD 1, PSA 76.2, QED 0.59
Compound (SMILES): COC(=O)N/N=C1/C/C(=N\NC(=O)OC)c2ccccc21
InChIKey: QHCFRXZWHKEGQW-YCRUPXPOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.28, ALogP 1.21, HBA 6, HBD 2, PSA 101.38, QED 0.8
Compound (SMILES): C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIKey: WUYPIYDVOGKXQL-VXLYETTFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.28, ALogP 4.25, HBA 3, HBD 2, PSA 44.62, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: DZHQBJYWFJKPNM-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.37, ALogP 1.3, HBA 5, HBD 4, PSA 111.02, QED 0.45
Compound (SMILES): CC(C)CNC(=O)CC(=O)N/N=C/c1cccs1
InChIKey: ZQYFZEQLKBFEMS-RIYZIHGNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.35, ALogP 1.36, HBA 4, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2c(C)ccc(OC)c21
InChIKey: SVMANXRCEQIMLV-MRCUWXFGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.46, ALogP 3.31, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N2CCOCC2)cc1
InChIKey: OJOIAEQPKPGQIW-YZSQISJMSA-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 538.1, ALogP 2.91, HBA 7, HBD 2, PSA 95.5, QED 0.33
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: AUSHKZQFDAGORY-WGOQTCKBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.56, ALogP 4.75, HBA 7, HBD 2, PSA 105.81, QED 0.37
Compound (SMILES): Clc1ccccc1CN1CCN(/N=C/C=C\c2ccco2)CC1
InChIKey: KVKNNWCEKLSEQH-QZMFMALVSA-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 329.83, ALogP 3.75, HBA 4, HBD 0, PSA 31.98, QED 0.78
Compound (SMILES): CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1
InChIKey: DWOXOLJEIWWYBF-VRDXCEGKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.36, ALogP -0.73, HBA 7, HBD 1, PSA 101.19, QED 0.74
Compound (SMILES): CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIKey: GABJJNLDXKNMBV-SSZFMOIBSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 0.93, HBA 6, HBD 1, PSA 82.86, QED 0.48
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIKey: ZXCWSHQQPVKZDQ-UGXGCEEVSA-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 277.13, ALogP 2.55, HBA 4, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C(=O)N/N=C(\C)c2ccco2)o1)c1ccco1
InChIKey: NXIIFFNOFFTBRV-AYKLPDECSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.35, ALogP 2.77, HBA 7, HBD 2, PSA 122.34, QED 0.51
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl
InChIKey: PAJNKOSCHOIXQH-DJKKODMXSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.74, ALogP 3.97, HBA 3, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: FDLRDBHNDRNXIL-BHGWPJFGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 552.22, ALogP 3.55, HBA 7, HBD 1, PSA 86.85, QED 0.36
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCCO)nc12
InChIKey: TXFWUHPJUNROKH-UDWIEESQSA-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 322.37, ALogP 2.16, HBA 6, HBD 2, PSA 78.99, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N/N=C/c3cccc(O)c3)c([N+](=O)[O-])c2)cc1
InChIKey: TZWNJNJPPPAUGQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): O=C1CC2c3ccccc3CCN2C(=O)C1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIKey: ZCXFSGQWTAFNFC-RPPGKUMJSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 416.4, ALogP 3.92, HBA 4, HBD 0, PSA 58.97, QED 0.43
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cccnc1
InChIKey: XBWPZJMPCZZRSM-NHTOTWMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c[nH]nc2-c2ccccc2)cs1
InChIKey: UOTDGIYRXCMGMG-GIJQJNRQSA-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 310.38, ALogP 3.21, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)c1c[nH]c2ccccc12
InChIKey: MPCFNUBUCZFVAW-DJKKODMXSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 281.36, ALogP 3.32, HBA 2, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1cccs1
InChIKey: XZRHAUPXEHCGFW-VOANPMSRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.23, ALogP 3.9, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2ccc(Cl)s2)cc1OC
InChIKey: CKGWXHGSTBCCLE-RQZCQDPDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 338.82, ALogP 3.11, HBA 5, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccccc3OC)nnn2-c2nonc2N)cc1
InChIKey: ZQZXIVBETAHLRB-ZMOGYAJESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.3
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: SBZTVYDRWVPMTK-SZXQPVLSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.46, ALogP 2.61, HBA 7, HBD 0, PSA 101.75, QED 0.36
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccco1
InChIKey: CQJBZPDDNPDNNX-DVTHBBLZSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12
InChIKey: HHSKFNXYEFVZNC-OVCLIPMQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 394.46, ALogP 1.01, HBA 8, HBD 0, PSA 78.48, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: NHUULTHHMBMAKS-WPWMEQJKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.52, ALogP 4.4, HBA 6, HBD 2, PSA 82.75, QED 0.36
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2ccccc2O)C1N(O)C(=O)Nc1ccccc1
InChIKey: KFLUGPSBBUTIJA-UDWIEESQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 416.53, ALogP 4.09, HBA 6, HBD 3, PSA 88.4, QED 0.3
Compound (SMILES): CCO/C(O)=C1/C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: GLNOEBMIGPQJNN-QBFSEMIESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.29, ALogP 1.04, HBA 6, HBD 3, PSA 99.35, QED 0.71
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: MGRIXPAHIDCVCB-DEDYPNTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 2.85, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: ZRUURGPWZJQDJB-XNTDXEJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.38, ALogP 1.74, HBA 5, HBD 2, PSA 88.79, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: XFNPEPLSZAUCIB-HZHRSRAPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 3.15, HBA 4, HBD 1, PSA 71, QED 0.62
Compound (SMILES): CCCCOc1ccc(/C=N/NC(=O)C2CCCNC2=O)cc1
InChIKey: RFXZBQMXWOANIE-XDHOZWIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 1.84, HBA 4, HBD 2, PSA 79.79, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccco3)CC2)cc1
InChIKey: MOOUDNKMQXRFEY-CPNJWEJPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.47, ALogP 1.04, HBA 6, HBD 1, PSA 95.22, QED 0.59
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: YRGVNTFLWBUSBU-XDOYNYLZSA-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 477.52, ALogP 1.18, HBA 9, HBD 1, PSA 139.28, QED 0.54
Compound (SMILES): COC(=O)/C=c1\sc2ncnn2c1=O
InChIKey: YZMZJIWFKDWPNH-RQOWECAXSA-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 211.2, ALogP -1.18, HBA 7, HBD 0, PSA 73.56, QED 0.56
Compound (SMILES): CC(C)Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: LXLRKXSWZSSPDT-RGVLZGJSSA-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 332.41, ALogP 4.01, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: PJNFGKOCKWLHMW-LPYMAVHISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.51, ALogP 2.82, HBA 7, HBD 2, PSA 81.81, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: CARSLWJWOJDNHY-CIAFOILYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.38, ALogP 2.56, HBA 6, HBD 2, PSA 98.25, QED 0.6
Compound (SMILES): CC(/C=N/NC(=O)c1cnccn1)=C\c1ccco1
InChIKey: VUYMAEGMSHBKRF-YHQUMQLZSA-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 256.26, ALogP 1.89, HBA 5, HBD 1, PSA 80.38, QED 0.67
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N
InChIKey: FBMPOAGHCDLJDZ-VXLYETTFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.43, ALogP 1.21, HBA 11, HBD 2, PSA 153.49, QED 0.38
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2ccccn2)cc1
InChIKey: OALPRZNBLKDJBS-UHECJYLPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.29, ALogP 3.39, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccc(Cl)cc1
InChIKey: QLTLQGOFEDVXSJ-CIAFOILYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.79, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CCOC(=O)C(/C=N\Nc1c(C)csc1C(=O)OC)=C(/O)OCC
InChIKey: ZFGUFDDMVSYKGL-MEANJSBDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.4, ALogP 2.61, HBA 9, HBD 2, PSA 106.45, QED 0.24
Compound (SMILES): Fc1ccccc1/C=N/Nc1nn[nH]n1
InChIKey: PAEPXVPBWZBQOF-BJMVGYQFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 206.18, ALogP 0.78, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ANJGFOJLQCXLSH-AFUMVMLFSA-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 395.42, ALogP 4.39, HBA 5, HBD 1, PSA 72.81, QED 0.41
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC
InChIKey: SYDUDAYIUHMYJI-CVKSISIWSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 3.5, HBA 7, HBD 2, PSA 97.97, QED 0.32
Compound (SMILES): C(=N/N1CCN(c2ccccn2)CC1)\c1cccc2ccccc12
InChIKey: FJOQIFPIIVOWOU-CJLVFECKSA-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 316.41, ALogP 3.39, HBA 4, HBD 0, PSA 31.73, QED 0.69
Compound (SMILES): O=C(CNc1ccccc1F)N/N=C/C1CC=CCC1
InChIKey: QHWBWNWEGRHZLI-VCHYOVAHSA-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 275.33, ALogP 2.7, HBA 3, HBD 2, PSA 53.49, QED 0.49
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: SUSUTIBOHWWCQE-FYJGNVAPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.84, ALogP 3.71, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccccc1C(=O)O)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: HJNZMYNXBFGWLF-DHRITJCHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.43, ALogP 3.79, HBA 4, HBD 3, PSA 107.44, QED 0.34
Compound (SMILES): COc1cc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)ccc1O
InChIKey: JNEJWPGDJIVCFS-GRSHGNNSSA-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 338.37, ALogP 2.43, HBA 6, HBD 2, PSA 88.22, QED 0.56
Compound (SMILES): CC(C)/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: FPBPHNZDCMQOAM-VLGSPTGOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.33, ALogP 4.07, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1sc2c(c1C#N)CCCC2
InChIKey: NQFCFNDTIGSXEA-FOKLQQMPSA-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 380.45, ALogP 4.59, HBA 6, HBD 1, PSA 74.2, QED 0.68