lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/C2CCCCC2)=C1O
InChIKey: AYQARUSBISINQX-WSDLNYQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 4.64, HBA 5, HBD 1, PSA 72.03, QED 0.63
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2cccnc2)c1O
InChIKey: HXIMYTSGBYXOQJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.3
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1
InChIKey: OQGQFSTZZPLSSR-HPNDGRJYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIKey: NBVPFIPTQDJGQS-LPYMAVHISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 3.56, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CC/C(=N\NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZEGZDZPYBKTLJP-HEHNFIMWSA-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 311.43, ALogP 3.79, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/N=C/c2c(C(F)(F)F)n[nH]c2O)cc1
InChIKey: MCFVPJFLLJZVMJ-UBKPWBPPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.24, ALogP 2.67, HBA 5, HBD 2, PSA 87.57, QED 0.67
Compound (SMILES): O=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccn1
InChIKey: XFMVPHSRUAFUSX-UNOMPAQXSA-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 355.35, ALogP 1.59, HBA 7, HBD 1, PSA 109.96, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1cccnc1)c1cc(C)oc1C
InChIKey: QRJFXSZUTPZRDO-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.45, HBA 4, HBD 1, PSA 67.49, QED 0.68
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)C(=O)N(CCO)C2c2ccc(Br)cc2)cc1
InChIKey: RGNGHTDLZGVFBA-YDZHTSKRSA-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 445.31, ALogP 3.94, HBA 5, HBD 2, PSA 82.36, QED 0.66
Compound (SMILES): CCCCCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C
InChIKey: KTIHMJQEZXJLHY-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.41, ALogP 3.36, HBA 5, HBD 1, PSA 72.42, QED 0.48
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)N/N=C/c1cccs1
InChIKey: SVPILSKFYDZNQN-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.37, ALogP 2.56, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2c(c1)OCO2
InChIKey: VUKGDSKOYREWIK-LZYBPNLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.29, ALogP 2.74, HBA 5, HBD 2, PSA 71.53, QED 0.57
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccccc1
InChIKey: AEQHXGCAPYZDPH-WHMVALBYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 242.28, ALogP 1.11, HBA 4, HBD 1, PSA 68.49, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1c(C)nc(O)nc1O
InChIKey: UAJGKFWZRWQGKH-CPWFCVNUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.47, ALogP 1.29, HBA 9, HBD 4, PSA 146.03, QED 0.4
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2ccccc2OC)C1
InChIKey: LCNFAOVEZAENHQ-FXBPSFAMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.43, ALogP 3.51, HBA 4, HBD 2, PSA 62.72, QED 0.62
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nncn1C
InChIKey: VLQKBQAJLIVXJZ-FOWTUZBSSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.36, ALogP 2.23, HBA 7, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccccc1C(C)(C)C)c1ccc2c(c1)OCCO2
InChIKey: NAXHHRUNZWFQLV-BUVRLJJBSA-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 382.46, ALogP 4.13, HBA 5, HBD 1, PSA 69.15, QED 0.62
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1
InChIKey: AYJFVUQTJCODQU-LDADJPATSA-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 331.4, ALogP 1.64, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): Oc1ccccc1/C=N/NP(=S)(c1ccccc1)c1ccccc1
InChIKey: SFWXPPPFRQOINI-HMMYKYKNSA-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 352.4, ALogP 3.36, HBA 3, HBD 2, PSA 44.62, QED 0.42
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1
InChIKey: AKGBABYEZUSWFO-DJKKODMXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.42, ALogP 1.73, HBA 11, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccco1
InChIKey: OZUJYRBYNGTRBH-KPKJPENVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.3, ALogP 1.65, HBA 3, HBD 2, PSA 49.56, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3O)ccc12
InChIKey: UOCMOACDAUPYOD-KEBDBYFISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.35, ALogP 2.34, HBA 6, HBD 2, PSA 101.13, QED 0.42
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)/C=C/c2cccs2)n(C)c1C
InChIKey: LPOWYXYPLKOSCV-IMNGKGHESA-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 336.44, ALogP 2.77, HBA 6, HBD 0, PSA 60.66, QED 0.64
Compound (SMILES): Cc1cc(O)c(/C=N/c2ccc(Cl)cn2)c(=O)o1
InChIKey: SHWYQBIXGOTBNU-GIDUJCDVSA-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 264.67, ALogP 2.45, HBA 5, HBD 1, PSA 75.69, QED 0.85
Compound (SMILES): COc1c(OC(C)=O)ccc(/C=N\NC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-]
InChIKey: PXRIZEHLRIFXPP-OCKHKDLRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  96500 nM (pChEMBL 4.014999866485596)
Descriptors: MW 436.22, ALogP 3.06, HBA 7, HBD 1, PSA 120.13, QED 0.24
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(S(=O)(=O)[O-])cc2)c1O.[K+]
InChIKey: BNRKTEYDGRQYNH-NSPIFIKESA-M
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 2.09, HBA 6, HBD 3, PSA 108.22, QED 0.44
Compound (SMILES): O=C(CCCO)N/N=C/c1cc(Br)ccc1O
InChIKey: RDEZHAKSHNTDNP-NTUHNPAUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.14, ALogP 1.38, HBA 4, HBD 3, PSA 81.92, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1(O)c2ccccc2-c2ccccc21
InChIKey: RCCCTMMUPJMZLZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.37, ALogP 2.76, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(F)cc1
InChIKey: WYHMBAYLASQSLP-VZCXRCSSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.49, ALogP 2.51, HBA 5, HBD 0, PSA 76.04, QED 0.76
Compound (SMILES): C/C(=N\NC(=O)c1nonc1N)c1cccs1
InChIKey: NGKRAFOJHJGGQC-VZUCSPMQSA-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 251.27, ALogP 0.87, HBA 7, HBD 2, PSA 106.4, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIKey: RDNGXONFJJHMHB-PXNMLYILSA-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 363.35, ALogP 1.94, HBA 7, HBD 1, PSA 120.13, QED 0.49
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N
InChIKey: RQRMTLQYRPMONJ-GIDUJCDVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 313.28, ALogP -0.3, HBA 10, HBD 2, PSA 150, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1
InChIKey: IKOMCJATVLSPTJ-QRVIBDJDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1
InChIKey: YTPILWYEXPDZFM-SSDVNMTOSA-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 438.52, ALogP 2.91, HBA 10, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): Cc1cc(C(=O)O)ccc1/N=C/C1=C(O)C(C)CCC1
InChIKey: XAIXZBQVVOWXHW-RQZCQDPDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.33, ALogP 4.03, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1cccc(O)c1
InChIKey: KXPGQSLYZQLUPM-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): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1ccncc1
InChIKey: WXPVHXJUELQPNG-JAUJIFBVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.33, ALogP 2.63, HBA 5, HBD 1, PSA 72.81, QED 0.7
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1O
InChIKey: NGJVUPOXOQYZIU-RGVLZGJSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.46, ALogP 2.53, HBA 8, HBD 2, PSA 101.63, QED 0.36
Compound (SMILES): Clc1ccccc1-c1nc(/C=N/N2CCOCC2)c2ccccn12
InChIKey: RWPBFBVLFPWQSO-DEDYPNTBSA-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 340.81, ALogP 3.32, HBA 5, HBD 0, PSA 42.13, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: FTIDFXHSQPSAKF-CNHKJKLMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.24, ALogP 3.34, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): CCCCCCCC1CC(/C(C)=N/NC(N)=O)OC1=O
InChIKey: OZPFGYAUILEWCF-MHWRWJLKSA-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 283.37, ALogP 2.32, HBA 4, HBD 2, PSA 93.78, QED 0.31
Compound (SMILES): CCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O
InChIKey: YMCJITJIFZEYKQ-KGENOOAVSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.86, ALogP 3.6, HBA 5, HBD 1, PSA 48.3, QED 0.83
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CCN(C)C)cc1.Cl
InChIKey: ALTZGFGWFOXMRQ-NGCJLOIASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.94, ALogP 4.42, HBA 7, HBD 0, PSA 88.28, QED 0.34
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(F)cc1
InChIKey: YOHRXWUDWAXXHB-KPKJPENVSA-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 225.29, ALogP 2.11, HBA 1, HBD 1, PSA 27.63, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccnc1
InChIKey: KFQYDHVVCXUQTM-NTUHNPAUSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.28, ALogP 1.82, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccc(Br)cc1
InChIKey: QOZCMFXWKNOFGW-LICLKQGHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.3, ALogP 4.26, HBA 5, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): Oc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1
InChIKey: LJJDNVLRFSTAGH-RQZCQDPDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1)c1ccco1
InChIKey: GIDBADRWWVRIIL-PXNMLYILSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.79, ALogP 3.54, HBA 5, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)N/N=C(\C)c3ccco3)c2C1
InChIKey: KZGGSTFHLWGOQL-UDWIEESQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.44, ALogP 3.7, HBA 4, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): NC(=S)N/N=C1\CC(n2nnn(-c3cccc(Cl)c3)c2=S)C2COC1O2
InChIKey: CVYJFYQUCKADBU-RQZCQDPDSA-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 411.9, ALogP 1.33, HBA 9, HBD 2, PSA 104.51, QED 0.58
Compound (SMILES): CC(/C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)=C\c1ccco1
InChIKey: LGRPCGDYYMASJQ-KCZZZHDASA-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 366.46, ALogP 2.6, HBA 5, HBD 1, PSA 61.08, QED 0.6
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc2c(c1)OCCO2
InChIKey: AGYXVVAWOLWCCE-RIYZIHGNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.34, ALogP 1.28, HBA 4, HBD 2, PSA 54.88, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: MZCHRTSWFKQKSK-XKZIYDEJSA-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 479.95, ALogP 2.01, HBA 7, HBD 1, PSA 125.22, QED 0.37
Compound (SMILES): CN(C)/C=N/c1[nH]ncc1C#N
InChIKey: KHSMXXWEJUQZOF-WEVVVXLNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 163.18, ALogP 0.5, HBA 3, HBD 1, PSA 68.07, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/NC(=O)c1csc2ccccc12
InChIKey: FGFGPIKOLRIARR-CAOOACKPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.4, ALogP 3.02, HBA 5, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(Cl)cc1
InChIKey: PSHUVNWGJLCFBD-RQZCQDPDSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.79, ALogP 3.16, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccco1
InChIKey: OLGQAKIYYSJBGL-OQLLNIDSSA-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 269.33, ALogP 3.85, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)N/N=C/c2ccncc2)s1
InChIKey: IACRPBGDIIREKE-OQLLNIDSSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.33, ALogP 2.47, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: FCCYXZBUCJATNI-OQLLNIDSSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): COC(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: WYBICGSVBZRQKS-XBXARRHUSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.22, ALogP 1.35, HBA 6, HBD 1, PSA 93.83, QED 0.48
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1O
InChIKey: MSNVUKXPSZDYRJ-HYARGMPZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 2, PSA 87.05, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1
InChIKey: OLIMZMGPCNLWIN-DJKKODMXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.29, ALogP 4.93, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(OC)c2ccccc2)ccc1O
InChIKey: NFRIFYSMBKHMKK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.37, ALogP 2.63, HBA 5, HBD 2, PSA 80.15, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1
InChIKey: PLMQYDWZLJNLDN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.95, ALogP 4.04, HBA 5, HBD 1, PSA 42.31, QED 0.71
Compound (SMILES): COc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)c2ccccc2)cc1
InChIKey: PFOIFRSQSRPNDS-WJDWOHSUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.34, ALogP 1.78, HBA 5, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): Cc1nccn1CC(=O)N/N=C/c1ccc(O)c(O)c1
InChIKey: KSFRXBHDIOJSLR-VIZOYTHASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.28, ALogP 0.75, HBA 6, HBD 3, PSA 99.74, QED 0.43
Compound (SMILES): CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccccn1
InChIKey: MHBUAXVLJSRSPM-VCHYOVAHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.2, ALogP 3.01, HBA 4, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cccc(O)c2O)c1
InChIKey: IWNUJGKNMOHJOR-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.25, ALogP 2.45, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COC(=O)C1C(O)C(C)C(O)C(C)(O)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O
InChIKey: VFWVBAYZDJRDPD-XCRKSDEGSA-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 785.84, ALogP 2.22, HBA 15, HBD 8, PSA 258.84, QED 0.12
Compound (SMILES): C/C(=N/N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: WOEFJMWTXLNPPN-CYVLTUHYSA-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 324.38, ALogP 3.14, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): CCOC(=O)C(/C=N\Nc1ccsc1C(=O)OC)=C(/O)OCC
InChIKey: KOXPRXZNRHMWLT-HZUQNYIRSA-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 342.37, ALogP 2.3, HBA 9, HBD 2, PSA 106.45, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(N)=O)o1
InChIKey: IXOVSGOKJAQICE-OVCLIPMQSA-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 228.25, ALogP 2.44, HBA 3, HBD 1, PSA 68.59, QED 0.82
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3O)C1=O)C2(C)C
InChIKey: GUQWXWVNQLUMDV-JMIUGGIZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.55, ALogP 3.1, HBA 6, HBD 2, PSA 82, QED 0.35
Compound (SMILES): Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: PPETWAZKRNBPRP-ONNFQVAWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.19, ALogP -0.25, HBA 9, HBD 2, PSA 145.35, QED 0.43
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: OAOUVFZMPSMPQZ-WGPBWIAQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 563.97, ALogP 4.9, HBA 9, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccccc2)n1
InChIKey: SBLYRMNVXUOJLR-LICLKQGHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.36, ALogP 2.18, HBA 7, HBD 3, PSA 87.12, QED 0.53
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CSc1ccccc1
InChIKey: CXLCHCJKCOJSEV-LSHDLFTRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.9, ALogP 2.94, HBA 10, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/C=C/c1ccco1
InChIKey: GJORQZSZENSKHG-VCCUMRARSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.44, ALogP 2.21, HBA 5, HBD 1, PSA 61.08, QED 0.61
Compound (SMILES): O=[N+]([O-])/C(CN1CCCCC1)=N\Nc1ccc(Br)cc1
InChIKey: MAWLDLOXCJBFDW-SSZFMOIBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.21, ALogP 2.94, HBA 5, HBD 1, PSA 70.77, QED 0.4
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1
InChIKey: ALCDVDZGBVDXDV-VCHYOVAHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.29, ALogP 2.38, HBA 4, HBD 1, PSA 67.76, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC(O)c2ccccc2)=C(O)C1
InChIKey: JLYBUWFIUGOMSV-VCHYOVAHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.36, ALogP 2.99, HBA 4, HBD 2, PSA 69.89, QED 0.84
Compound (SMILES): COc1ccc2ccccc2c1/C=N\n1c(C)cc(C)c(C(N)=O)c1=O
InChIKey: LAJIGPIOIBEMOE-JJFYIABZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 2.61, HBA 5, HBD 1, PSA 86.68, QED 0.73
Compound (SMILES): CC(C)OC(=O)C(=O)/C=C(\Nc1ccccc1O)c1ccccc1
InChIKey: GDOZYRKOHZNVMJ-VBKFSLOCSA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 3.37, HBA 5, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2Cl)n1
InChIKey: XUIDWUNEQNKKFL-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.89, ALogP 5.87, HBA 6, HBD 1, PSA 63.31, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1
InChIKey: HUGZUMXHLNSBLI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.36, ALogP 2.43, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): C(=C/c1ccco1)\C=N\n1cnnc1
InChIKey: KXTUPSKHVKCXSB-MPQOSVQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.19, ALogP 1.42, HBA 5, HBD 0, PSA 56.21, QED 0.68
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1
InChIKey: DRIHJHAJUGYYPS-LVZFUZTISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.46, ALogP 4.61, HBA 4, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): C/N=C\c1cc(-c2ccccc2)sc1O
InChIKey: GIFJKAJGJFTCLX-JYRVWZFOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 217.29, ALogP 3.17, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): CC1CCc2sc(C(=O)N/N=C/c3ccc(O)cc3)cc2C1
InChIKey: XQWQMDGFMZYXCV-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 3.34, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1ccc(/C=N/CC2OCCc3ccccc32)cc1OC
InChIKey: NQFDLBLJCDHSGR-UDWIEESQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 511.54 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.38, ALogP 3.44, HBA 4, HBD 0, PSA 40.05, QED 0.79
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)ccc21
InChIKey: DHGVLLUVTIKAPP-AWQFTUOYSA-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 377.23, ALogP 2.95, HBA 5, HBD 1, PSA 68.39, QED 0.56
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1
InChIKey: UIVRHCVKOOLZCY-RQZCQDPDSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.34, HBA 7, HBD 2, PSA 80.98, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccc(C(=O)N/N=C/c2ccco2)o1
InChIKey: VLIVNEKBOTWJJM-BEQMOXJMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.3, ALogP 1.99, HBA 7, HBD 2, PSA 122.34, QED 0.52
Compound (SMILES): Cc1ccccc1OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: MDXQTVOJKFZMKB-SSZFMOIBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.34, ALogP 3.74, HBA 4, HBD 2, PSA 81.93, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/NC2=NC(=O)C(C)S2)cc1
InChIKey: YRWAATZIKVZRTG-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 3.01, HBA 7, HBD 1, PSA 97.19, QED 0.46