lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)c1O
InChIKey: FSXPCAAXMNMTJG-UDWIEESQSA-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 392.48, ALogP 2.66, HBA 7, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: CFXFNQBMFDHZON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 1.7, HBA 5, HBD 2, PSA 90.87, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
InChIKey: NPVVPHFEDPFIAM-HYARGMPZSA-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 425.47, ALogP 2.97, HBA 6, HBD 3, PSA 117.09, QED 0.4
Compound (SMILES): O=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1
InChIKey: IREZQEIPLSGOCU-JAIQZWGSSA-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 402.27, ALogP 4.35, HBA 5, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1
InChIKey: ZJPHOXXUZRUESH-OVCLIPMQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.73, ALogP 2.68, HBA 6, HBD 2, PSA 79.63, QED 0.65
Compound (SMILES): O=C1C(/C=N/Cc2ccco2)=C(O)c2ccccc21
InChIKey: ZGBDCDFRIWVUIB-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP 3.02, HBA 4, HBD 1, PSA 62.8, QED 0.86
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(N)=S
InChIKey: XUOXEDOPLLUZBF-MDWZMJQESA-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 204.26, ALogP 1.26, HBA 4, HBD 2, PSA 74.2, QED 0.44
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)c1cc(O)ccc1O
InChIKey: MTUSPVYOJJJASB-DYTRJAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.35, ALogP 2.68, HBA 5, HBD 3, PSA 94.81, QED 0.39
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1
InChIKey: BWPOABBYLSXFRE-NOVSXIJHSA-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 353.33, ALogP 2.55, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O
InChIKey: ONTYAWFIYMXUBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.37, ALogP 1.93, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: BHTGUURNOJHSPL-ZDLGFXPLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.75, ALogP 2.2, HBA 4, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): Cn1cc/c(=N\C=C(C#N)C#N)c2ccccc21
InChIKey: ORVZFBOINIDDAY-GHRIWEEISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.26, ALogP 2.01, HBA 4, HBD 0, PSA 64.87, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(Br)o2)o1
InChIKey: MQDHEXZBFIBKBS-MLPAPPSSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.11, ALogP 2.71, HBA 4, HBD 1, PSA 67.74, QED 0.7
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1
InChIKey: YJCCEKMNBRLZQB-UFFVCSGVSA-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 422.41, ALogP 1.96, HBA 11, HBD 2, PSA 159.48, QED 0.34
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1nccs1
InChIKey: MUXUEEBRPXRRHT-UUPFABHOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.48, ALogP 2.73, HBA 7, HBD 1, PSA 103.17, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1
InChIKey: LADZRGCOEFEJDG-GZTJUZNOSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 315.4, ALogP 2.93, HBA 4, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1[N+](=O)[O-]
InChIKey: OJBUTQFUORWNFV-CAOOACKPSA-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 346.37, ALogP 1.84, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccco1
InChIKey: AVMXWCDUNURJJY-QGMBQPNBSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.31, ALogP 0.62, HBA 6, HBD 3, PSA 130.23, QED 0.47
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccc2)ccc1O
InChIKey: PMZSWXBRNRGYAQ-XDHOZWIPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.44, ALogP 3.42, HBA 5, HBD 2, PSA 70.92, QED 0.46
Compound (SMILES): N/C(=N\N=C\c1ccc(O)cc1)c1nonc1N
InChIKey: CWLYKZIFHIAKNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.23, ALogP 0.1, HBA 7, HBD 3, PSA 135.91, QED 0.4
Compound (SMILES): N#CC(C#N)=c1s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccccc1F
InChIKey: GEVCDNQEDQXYDZ-ZMOGYAJESA-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 490.52, ALogP 3.31, HBA 8, HBD 0, PSA 100.29, QED 0.38
Compound (SMILES): CCOC1OC(O)=C(Cl)/C1=N\c1cc(C)ccc1C
InChIKey: PGGDNBPMNJGPSI-FOWTUZBSSA-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 281.74, ALogP 3.73, HBA 4, HBD 1, PSA 51.05, QED 0.92
Compound (SMILES): N#C/C(=N/O)c1nc(-c2ccc(F)cc2)cs1
InChIKey: DHDKUEHKQOOXKD-DHDCSXOGSA-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 247.25, ALogP 2.65, HBA 5, HBD 1, PSA 69.27, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1
InChIKey: QDNYQUMEJABBKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.33, ALogP 2.66, HBA 4, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/C=C/c2ccccc2)c1CSC1=NCCS1
InChIKey: VNHAENMCKQOXQN-WXEZRFCZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.53, ALogP 2, HBA 12, HBD 2, PSA 149.47, QED 0.4
Compound (SMILES): O=C(C/C(=N\NC(=O)c1ccccc1Br)C(F)(F)F)c1cccs1
InChIKey: HIYYGHLUTUEDMW-DEDYPNTBSA-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 419.22, ALogP 4.43, HBA 4, HBD 1, PSA 58.53, QED 0.44
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: JDTJPRHKSVKGCH-SSDVNMTOSA-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 429.27, ALogP 3.62, HBA 5, HBD 2, PSA 88.6, QED 0.46
Compound (SMILES): O=C1CSC(N/N=C\c2cc[nH]n2)=N1
InChIKey: SVIHAMROVMSSJQ-OQFOIZHKSA-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 209.23, ALogP -0.04, HBA 5, HBD 2, PSA 82.5, QED 0.53
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: DRLYVZNTGWGBBO-JJIBRWJFSA-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 443.57, ALogP 2.42, HBA 7, HBD 0, PSA 78.34, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1N/C=C1\CCCCC1=O
InChIKey: KHTRJRPNPUBQOC-MDZDMXLPSA-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 244.29, ALogP 2.22, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: YAAUJXYWRCSAAB-RIYZIHGNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(-c2c/c(=N\C(CC(C)C)C(=O)O)c3cc(C)ccc3o2)cc1
InChIKey: DCMJHVDYYQLBFE-LYBHJNIJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 4.82, HBA 4, HBD 1, PSA 72.03, QED 0.67
Compound (SMILES): O/N=C(\c1ccccn1)C1CC1c1ccccc1
InChIKey: LLTGJZQOEJPCRO-ICFOKQHNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 3.06, HBA 3, HBD 1, PSA 45.48, QED 0.51
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JMQFBFKULIAZHM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 408.48, ALogP 2.74, HBA 5, HBD 1, PSA 91.73, QED 0.48
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)n1
InChIKey: SOAGHVVXWUSYSB-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.49, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccccn1)c1cccs1
InChIKey: IQIODOIMEBNHJN-UKTHLTGXSA-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 217.3, ALogP 2.98, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2cccnc2)n1
InChIKey: VPVPMIHIQLCYFF-VULFUBBASA-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 401.37, ALogP 4.4, HBA 7, HBD 1, PSA 91.03, QED 0.39
Compound (SMILES): O=C(O)c1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1
InChIKey: UXNQAVINNBPMOZ-LZYBPNLTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.25, ALogP 3.09, HBA 6, HBD 2, PSA 109.06, QED 0.72
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: CJJFNGJRCGJKJP-ZVHZXABRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 3.74, HBA 7, HBD 1, PSA 85.3, QED 0.52
Compound (SMILES): COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1O
InChIKey: HPVVEEALGSWGAM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.28, ALogP 2.76, HBA 6, HBD 2, PSA 96.99, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(Br)c1O
InChIKey: ZMIQLAVSYVOMIH-AUEPDCJTSA-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 479.71, ALogP 4.75, HBA 6, HBD 2, PSA 93.29, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: WVDJVZCLXNOQCZ-VGOFMYFVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.24, ALogP 2.56, HBA 9, HBD 2, PSA 174.04, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2)n1
InChIKey: HUSJCFZWVPFQJG-XDHOZWIPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  18250 nM (pChEMBL 4.738999843597412)
Descriptors: MW 304.35, ALogP 3.6, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIKey: YZQRAPPPJLSXQU-IJHRGXPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.5, ALogP 2.05, HBA 8, HBD 2, PSA 156.15, QED 0.28
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: PTPPWPOPYXERIK-AERZKKPOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.16, ALogP 3.32, HBA 4, HBD 1, PSA 63.46, QED 0.64
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/Cc1cccnc1
InChIKey: WVMDPFZNKZIPRB-FYJGNVAPSA-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 365.39, ALogP 3.45, HBA 7, HBD 1, PSA 106.44, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: MIEZZZDBFDFUPP-ZVBGSRNCSA-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 387.81, ALogP 4.69, HBA 3, HBD 2, PSA 45.65, QED 0.45
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C)cc2)cc(Br)c1O.Cl
InChIKey: YSIISRCGXGRKFH-WWIHJBQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.2, ALogP 3.92, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)c3ccccc3n2)o1
InChIKey: MYSMWBRAQFWBLL-SRZZPIQSSA-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 390.36, ALogP 4.07, HBA 7, HBD 1, PSA 123.77, QED 0.31
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIKey: ZCYRABKIGMKRBI-LVZFUZTISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 4.4, HBA 5, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)cc1O
InChIKey: XIFKSJINUJBYEX-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.48, ALogP 3.36, HBA 5, HBD 3, PSA 99.6, QED 0.53
Compound (SMILES): C[C@@H]1C2CC(C/C2=N\NC(=O)c2ccncc2)C1(C)C
InChIKey: IOTDVNRGAXIZDI-GHPQLTJNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.36, ALogP 2.87, HBA 3, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): Cn1c(=S)n(/N=C/c2cccs2)c2ccccc21
InChIKey: UXZMOIULPAWENT-NTEUORMPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.39, ALogP 3.65, HBA 5, HBD 0, PSA 22.22, QED 0.52
Compound (SMILES): COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)cc(OC)c1O
InChIKey: FHXJMTSRDQRRCZ-GIJQJNRQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.32, ALogP 2.18, HBA 6, HBD 2, PSA 92.51, QED 0.67
Compound (SMILES): CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F
InChIKey: FSMVIBBHLWPBMC-NCAUGAEKSA-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 491.89, ALogP 3.67, HBA 10, HBD 1, PSA 106.88, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: CZKIOWZAMJGHRB-RDRPBHBLSA-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 476.55, ALogP 3.93, HBA 6, HBD 1, PSA 66.4, QED 0.39
Compound (SMILES): CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UGCIJWMHXLSZSU-ZROIWOOFSA-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 324.29, ALogP 2.49, HBA 8, HBD 1, PSA 136.97, QED 0.35
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(/C=N/O)nc1
InChIKey: XTYWSRVFYKUFIP-GZTJUZNOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.34, ALogP 1.11, HBA 5, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): O=C(CN1CCSCC1)N/N=C/c1ccc(F)cc1F
InChIKey: BTYROALLDURIFD-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.35, ALogP 1.46, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: HGRLOELHPCRQNR-OQKWZONESA-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 334.38, ALogP 2.8, HBA 4, HBD 2, PSA 79.37, QED 0.54
Compound (SMILES): Cc1ccsc1/C=N/Nc1ncc(Cl)cc1Cl
InChIKey: QQUJYZVNAWLXNP-GIDUJCDVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=c2\c3ccccc3[nH]c(=O)n2-c2ccccc2)cc1
InChIKey: YQWVWHUOOUHLKO-BSYVCWPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.45, ALogP 2.92, HBA 4, HBD 1, PSA 84.29, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1c[nH]c2ccccc12
InChIKey: OCBMMAIVIAUVRI-CAOOACKPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.28, ALogP 2.26, HBA 2, HBD 3, PSA 73.04, QED 0.49
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Cl)ccc3O)nnn2-c2nonc2N)CC1
InChIKey: GADJZTQXTAHQQO-LSFURLLWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.9, ALogP 1.59, HBA 11, HBD 3, PSA 160.58, QED 0.37
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: KWPFCUBSHONXMQ-OMCISZLKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2nncn2N)cc1
InChIKey: CZTPFVJLANCIEZ-OVCLIPMQSA-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 258.33, ALogP 1.74, HBA 6, HBD 2, PSA 81.12, QED 0.5
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc2[nH]cnc2c1
InChIKey: UMSTZHLHSVAERN-REZTVBANSA-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 284.34, ALogP 2.7, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: XIWVYGPWWJJNFK-KGENOOAVSA-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 382.42, ALogP 2.85, HBA 6, HBD 0, PSA 88.28, QED 0.45
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(O)cc1
InChIKey: MMNAGQSSFQKELZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): COCc1n[nH]c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1
InChIKey: SQTLUBOZDNZMEY-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.35, ALogP 3.8, HBA 5, HBD 2, PSA 79.73, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2ccc(OC)c(COc3ccccc3Br)c2)c(OC)c1
InChIKey: HVVNQSYDSCUQND-WGARJPEWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.36, ALogP 4.82, HBA 6, HBD 1, PSA 78.38, QED 0.34
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: XPOFMSUXNDOXAB-RIYZIHGNSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  38400 nM (pChEMBL 4.415999889373779)
Descriptors: MW 270.25, ALogP 2.73, HBA 6, HBD 0, PSA 86.46, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccc2cc[nH]c12
InChIKey: HOCVLMLSRSMKIY-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.3, ALogP 2.84, HBA 4, HBD 2, PSA 100.39, QED 0.44
Compound (SMILES): O=P(/C(=N/O)Sc1ccccc1)(N1CCOCC1)N1CCOCC1
InChIKey: NCSJGTJBMCQNER-NXVVXOECSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.4, ALogP 2.38, HBA 6, HBD 1, PSA 74.6, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C3\CCCC(=O)C3)cc2)n1
InChIKey: DQDQLNWSGQLNPW-HAVVHWLPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.49, ALogP 3.61, HBA 6, HBD 1, PSA 84.31, QED 0.49
Compound (SMILES): O=C1CCC/C1=c1\s/c(=C\c2cccnc2)c(=O)n1-c1ccccc1
InChIKey: LZYNJZUILTYHRZ-WOTCVVSMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.43, ALogP 2.03, HBA 5, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): O=C(CN1CCSCC1)N/N=C/c1ccc(F)cc1
InChIKey: SFYVVYCDVKFBHP-OQLLNIDSSA-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 281.36, ALogP 1.32, HBA 4, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cccc(Cl)c2)n1
InChIKey: ZEDBFNKFLZFIFV-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.73, ALogP 3.19, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/n2nnnc2N)o1
InChIKey: ZKBWTTJXLBXQBL-RUDMXATFSA-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 192.18, ALogP 0.04, HBA 7, HBD 1, PSA 95.12, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccs1
InChIKey: HNUSFGDHNCQHKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccco2)nc1-c1cccs1
InChIKey: VIJLSWRYLBYSJX-NVNXTCNLSA-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 332.41, ALogP 3.87, HBA 7, HBD 2, PSA 79.52, QED 0.55
Compound (SMILES): C/C(=N\C1CC1)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: QSNKRWVZFMPOLI-LPYMAVHISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 4.83, HBA 6, HBD 1, PSA 63.3, QED 0.52
Compound (SMILES): C/C(=N/NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2
InChIKey: MMUDLTUOFSXKNR-ROTLSHHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.36, ALogP 3.77, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1
InChIKey: MTTDOVPMVNGWCP-WOJGMQOQSA-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 298.35, ALogP 2.52, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): CCCn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZGHYREVFGFLECC-QBWRGEQUSA-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 352.4, ALogP 1.94, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): Cc1cc2c(C)nc(N/N=C/c3ccccc3)nc2o1
InChIKey: MJENSKAMRBUWOK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.3, ALogP 3.29, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1
InChIKey: DCNKJXLPKXNBHR-OUKQBFOZSA-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 295.34, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): C#CCOc1ccc(Cl)cc1/C=N/O
InChIKey: YYSACDVOGXGWEO-KPKJPENVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.63, ALogP 2.16, HBA 3, HBD 1, PSA 41.82, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cccc(C(F)(F)F)c1
InChIKey: RKBWKUWQJUUJKG-QPSGOUHRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.05, ALogP 4.7, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): O=C1CS/C(=N\N=C\c2ccco2)N1c1ccccc1
InChIKey: AHKAKXABIDTLGM-SMZCMUPTSA-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 285.33, ALogP 2.75, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O
InChIKey: IKNDYKIMADXRFU-RQZCQDPDSA-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 345.38, ALogP 2.42, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)s1
InChIKey: NIUBNVKFALJABN-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.75, ALogP 3.46, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccnc1
InChIKey: PVBULABVPCUROX-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.35, ALogP 2.3, HBA 4, HBD 1, PSA 57.59, QED 0.69
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)c1ccc(C)cc1
InChIKey: JDXZMFJZFQPHRJ-BUVRLJJBSA-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 367.49, ALogP 3.58, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(OC)c(O)c1
InChIKey: MLAUWISSFANCPN-KPKJPENVSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 238.24, ALogP 1.48, HBA 5, HBD 2, PSA 80.15, QED 0.61