lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: HOWOWTOHZFJXHL-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 89.53, QED 0.51
Compound (SMILES): Cn1ncc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C(=O)N1CCOCC1
InChIKey: IKDOIRVICQDVHN-LICLKQGHSA-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 343.34, ALogP 1.55, HBA 7, HBD 0, PSA 102.86, QED 0.48
Compound (SMILES): O=C(/C=N/O)NCCCN1CCOCC1
InChIKey: PWYSNBTWGLQLER-DHZHZOJOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 215.25, ALogP -0.72, HBA 5, HBD 2, PSA 74.16, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: PFEWOUJKCIQNHM-LZYBPNLTSA-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 351.16, ALogP 2.58, HBA 5, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccc(Cl)c3)n2n1
InChIKey: PLWUUAKZHPPLRJ-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.75, ALogP 2.67, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1O
InChIKey: XQFSOUIKNCXTGR-YBFXNURJSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.34, ALogP 2.97, HBA 4, HBD 2, PSA 70.92, QED 0.68
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(O)c3O)ccc21
InChIKey: LSKQZPPTIRKPAD-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.37, ALogP 2.54, HBA 6, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): C/C(=N\OCc1ccc(C#N)cc1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: GZTBPEYZQGHPDK-XSFVSMFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 2.75, HBA 5, HBD 0, PSA 82.76, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)s2)n[nH]1
InChIKey: UWFAKKVYFHOSPP-CAOOACKPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.24, ALogP 3.06, HBA 5, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)C1CC1
InChIKey: ACSNUPGSJBXXDR-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.51, ALogP 3.72, HBA 6, HBD 1, PSA 57.59, QED 0.65
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)C1CC1c1ccccc1
InChIKey: VVVFAJGBMPGWSB-ADCWSOHQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.37, ALogP 3.61, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(-c2ccc(OC)cc2)o1
InChIKey: ULYGRPJTYCMTGK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.4, ALogP 2.94, HBA 4, HBD 2, PSA 58.79, QED 0.37
Compound (SMILES): COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCC(C)C2C)cc1
InChIKey: YZJSIJDZAWLCQD-RGVLZGJSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 2.76, HBA 5, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc2ccccc2o1
InChIKey: RHSUCWHAVBKWRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 4.65, HBA 4, HBD 1, PSA 63.83, QED 0.53
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1sc2c(c1C#N)CCC2
InChIKey: GHEFRMSTDBEUMV-DHRITJCHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.49, ALogP 5.21, HBA 6, HBD 1, PSA 74.2, QED 0.48
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1O
InChIKey: UNNYCIADIRNASM-BULSJCKZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 315.42, ALogP 3.4, HBA 6, HBD 1, PSA 49.88, QED 0.74
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1
InChIKey: DLGPJPAZWZLENV-KNTRCKAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.3, ALogP 3.72, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1nc(Cl)ncc1F
InChIKey: SVNKYZJUZXETJS-YSURURNPSA-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 430.82, ALogP 3.93, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): CCC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1
InChIKey: JROYKEIDAMWWMH-DYTRJAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.49, ALogP 5, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIKey: GUSHJJVGBUVCGT-DJKKODMXSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)c1
InChIKey: UVESSGFZGDBQDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1
InChIKey: LKPRWKRQXNNBDW-YJNWBYFYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 549.63, ALogP 4.4, HBA 8, HBD 0, PSA 93.57, QED 0.32
Compound (SMILES): C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1ccccc1N
InChIKey: DXFOFVKEIGYLHO-ZVHZXABRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.45, ALogP 3.28, HBA 4, HBD 3, PSA 96.58, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1cn(C)c3ccccc13)c(C)n2C
InChIKey: BWKJLYHWTSAXBJ-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.75, HBA 5, HBD 1, PSA 60.55, QED 0.44
Compound (SMILES): C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIKey: SDOAIZHQPATQLO-PXNMLYILSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.22, ALogP 3.39, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): Cn1nccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: NQTWYHFMDIQHNF-MDWZMJQESA-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 273.25, ALogP 1.09, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2C)ccc1O
InChIKey: MBFHEYJNBXBOJN-KEBDBYFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.81, ALogP 2.84, HBA 5, HBD 3, PSA 100.02, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)ccc1O
InChIKey: RMGQDGGUQGPWNN-OEAKJJBVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.46, ALogP 3.68, HBA 5, HBD 3, PSA 100.02, QED 0.51
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)o1
InChIKey: IOULCBCYJNRBJR-AFUMVMLFSA-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 426.43, ALogP 6.13, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2/CCCCC2C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PQAKPTKEEHCJHD-SILNSSARSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.5, ALogP 3.78, HBA 6, HBD 2, PSA 127.69, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnc(S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIKey: SCYSVTLZAWIBKJ-DJKKODMXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.42, ALogP 3.15, HBA 10, HBD 1, PSA 113.9, QED 0.29
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)Cn1nnc2ccccc21
InChIKey: GMLDENGBMISLIX-NVNXTCNLSA-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 299.36, ALogP 1.95, HBA 6, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)/C=C(\O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1
InChIKey: GNVGQGQBSXWFTB-UNOMPAQXSA-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 432.45, ALogP 2.17, HBA 7, HBD 3, PSA 138.87, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1)c1ccccn1
InChIKey: MYNQQQXSMDMENI-KGENOOAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.41, ALogP 3.13, HBA 6, HBD 1, PSA 100.73, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/N=C/c2ccccc2O)cc1
InChIKey: NQSZXCSEOWBWRN-JYFOCSDGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.33, ALogP 2.91, HBA 4, HBD 1, PSA 48.19, QED 0.68
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1
InChIKey: BEWLFZJTQJPUAX-LPYMAVHISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.32, ALogP 3.73, HBA 5, HBD 2, PSA 89.02, QED 0.45
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccnc1
InChIKey: NKKVRRKNFUAEDW-LICLKQGHSA-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 280.36, ALogP 3.65, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)c(O)c1
InChIKey: JLSVESCSMSAXAB-KOEQRZSOSA-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 394.56, ALogP 4.01, HBA 5, HBD 1, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)ccc2OC)c1
InChIKey: HURFLGWZOULRLM-WJDWOHSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.39, ALogP 3.13, HBA 6, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(/N=C/c2c(C)nn(-c3ccccc3Cl)c2Cl)c1
InChIKey: DHVTWRYXYZJQMI-OGLMXYFKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.51, ALogP 5.87, HBA 6, HBD 0, PSA 70.8, QED 0.34
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/C=C/c3ccccc3)n2)cc1
InChIKey: JTGMQEDQKBUKSW-IYYWNBDZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 5.23, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: KKJHDXGTJWZPGZ-FKTOWYLZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.37, ALogP 2.83, HBA 6, HBD 2, PSA 105.86, QED 0.43
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: IWCIPPBCJASGPQ-KMNHIJHVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.92, ALogP 3.18, HBA 6, HBD 1, PSA 91.08, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2C/C=N/NC(N)=S)n(C)c1=O
InChIKey: INTXUNSOAPQUHB-QLKAYGNNSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.22, ALogP -0.98, HBA 8, HBD 2, PSA 112.23, QED 0.31
Compound (SMILES): C/N=C(\c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S
InChIKey: RELYFPCUSSMMOR-HEHNFIMWSA-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 380.54, ALogP 4.89, HBA 6, HBD 0, PSA 35.11, QED 0.36
Compound (SMILES): COc1cc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc(OC)c1OC
InChIKey: NJUFONRZJKYFCP-UYRXBGFRSA-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 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): CCOC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: ADQBRROTEVSXRT-YBEGLDIGSA-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 302.29, ALogP 2.58, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: QHIMKUBPMZTXEG-FVDSYPCUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.46, ALogP 3.62, HBA 5, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1
InChIKey: IIAKLICZCHBREK-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 3.1, HBA 7, HBD 1, PSA 87.8, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1ccccc1O
InChIKey: ZVFFPVBGWQKVSY-HZHRSRAPSA-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 389.46, ALogP 3.25, HBA 6, HBD 2, PSA 82.75, QED 0.52
Compound (SMILES): Cc1c(/C=N\NC(=O)C2COc3ccc(C(C)(C)C)cc3O2)c2ccccc2n1C
InChIKey: JEFPYQCSYRKIMB-MXAYSNPKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.5, ALogP 4.07, HBA 5, HBD 1, PSA 64.85, QED 0.53
Compound (SMILES): CN(C)/N=C/c1ccc(P(c2ccc(/C=N/N(C)C)o2)c2ccc(/C=N/N(C)C)o2)o1
InChIKey: KGKABYUMPWTEPU-ALOUCKEBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.46, ALogP 1.91, HBA 9, HBD 0, PSA 86.22, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: APZQDLAYYOUJQS-VXLYETTFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.3, ALogP 2.3, HBA 6, HBD 1, PSA 110.38, QED 0.45
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccccc3F)o2)n1N.Cl
InChIKey: QGYFOIUDPQBCJJ-XIDBHWPPSA-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 300.3, ALogP 2.15, HBA 7, HBD 2, PSA 94.26, QED 0.44
Compound (SMILES): CC(C)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: YKFANCKKNZPYDU-UDWIEESQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.46, ALogP 4.15, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2cnnc(O)c2Cl)cc1
InChIKey: SZWSPPNIPLADOG-MKMNVTDBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.7, ALogP 2.29, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccccc3)nc3n2CCS3)c(Cl)c1
InChIKey: SFSRKURQYUVABX-SSDVNMTOSA-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 404.32, ALogP 5.51, HBA 5, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O
InChIKey: LKEZQXUSGJDRKD-NXVVXOECSA-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 343.37, ALogP 1.12, HBA 7, HBD 0, PSA 97.52, QED 0.66
Compound (SMILES): CN(C)c1cccc(C(=O)N/N=C/c2ccsc2)c1
InChIKey: PWXHFEZRHBGKNO-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.36, ALogP 2.58, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccncc2)cc1
InChIKey: YTSRULMQDDSWNN-OWOJBTEDSA-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 226.24, ALogP 3.16, HBA 3, HBD 0, PSA 56.03, QED 0.6
Compound (SMILES): COc1cccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)c1O
InChIKey: OOILAKSTWCEDAF-HYARGMPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.39, ALogP 4.4, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): CCNc1nn2ccccc2c1/C=C(\C#N)C(=O)OCC
InChIKey: FICGKGCVBUDYGM-PKNBQFBNSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 68788 nM (pChEMBL 4.159999847412109)
Descriptors: MW 284.32, ALogP 2.24, HBA 6, HBD 1, PSA 79.42, QED 0.52
Compound (SMILES): COc1cccc(C(=O)NN/C(C)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: KNTVPOWEBPJFKR-SOFGYWHQSA-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 402.27, ALogP 3.24, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc2ccccc2cc1O
InChIKey: LUGYAYWAJPEZCO-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): Cc1ccc(-c2n[nH]cc2/C=N/n2c(C)nc3ccccc3c2=O)cc1
InChIKey: CEXFNDZVSGGKHD-WSDLNYQXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 1, PSA 75.93, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cnccn1
InChIKey: SHJJUTOOKVCRCT-VXLYETTFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.31, ALogP 1.01, HBA 6, HBD 2, PSA 109.23, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)cc1
InChIKey: ZQUKLYUGCYOOQQ-YDZHTSKRSA-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 367.41, ALogP 2.1, HBA 5, HBD 3, PSA 112.55, QED 0.41
Compound (SMILES): Oc1cnnc(N/N=C/c2ccccn2)n1
InChIKey: MWIFRGUKPXHEAT-VZUCSPMQSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 216.2, ALogP 0.42, HBA 7, HBD 2, PSA 96.18, QED 0.57
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: YRVQXRNDZVZDIO-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.55, ALogP 5.72, HBA 7, HBD 1, PSA 76.72, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: WZNZICJJWYAHRZ-CVKSISIWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.49, ALogP 4.74, HBA 5, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C
InChIKey: IZHVLPKSVGYUCX-FCDQGJHFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.45, ALogP 2.09, HBA 7, HBD 0, PSA 101.75, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: GDPVMBZQRJPKEM-OVVQPSECSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.5, ALogP 3.5, HBA 6, HBD 1, PSA 80.23, QED 0.26
Compound (SMILES): Cc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1O
InChIKey: DDGUCBCVEHBVFL-UHFFFAOYSA-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 328.29, ALogP 2.5, HBA 4, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): COc1ccccc1/C=N/N1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: UCIHEFNZEMOEGR-CIAFOILYSA-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 330.34, ALogP 3.48, HBA 4, HBD 0, PSA 58.97, QED 0.55
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3ncccc3c2)cc1
InChIKey: IOHLOODRGXFUDM-YBFXNURJSA-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 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1
InChIKey: GQTZRDOQKSLMFS-YPXUMCKCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.24, ALogP 5.48, HBA 6, HBD 0, PSA 69.37, QED 0.3
Compound (SMILES): Cc1ccsc1/C=N\Nc1cnnc(O)c1Cl
InChIKey: JCNJPGWVPZKTDO-ACAGNQJTSA-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 268.73, ALogP 2.65, HBA 6, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1ccc(/C(O)=C/C=N\c2cccc(O)c2)cc1
InChIKey: SJMDCGREXQRGKT-CQRYCMKKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: SENSFSXBBHCNHB-UKWGHVSLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54655 nM (pChEMBL 4.26200008392334)
Descriptors: MW 390.85, ALogP 2.09, HBA 5, HBD 2, PSA 106.55, QED 0.5
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(N/N=C3\CN4CCC3CC4)c2)CC1
InChIKey: ASEUFCBJOVYHRS-LVZFUZTISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.45, ALogP 1.84, HBA 7, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1
InChIKey: JBBZAMBZWHBEHX-RGVLZGJSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.38, ALogP 2.71, HBA 8, HBD 2, PSA 112.01, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: HXXNBXJQFGTMLM-MOHJPFBDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.54, ALogP 3.99, HBA 4, HBD 0, PSA 22.08, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccncc1
InChIKey: OOGABHAPRCRJSP-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.21, ALogP 1.44, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: LTGRZTUZJVLSQM-AWNIVKPZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.19, ALogP 3.28, HBA 1, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: RUVZFQTYGRCFAU-GTOPXLJYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.92, ALogP 3.18, HBA 6, HBD 1, PSA 91.08, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: PBRDIQSLTADXIC-SSDVNMTOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.4, ALogP 1.97, HBA 5, HBD 3, PSA 108.47, QED 0.43
Compound (SMILES): O=C(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIKey: OWIPZEHQYWAFIB-MOSHPQCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  23600 nM (pChEMBL 4.626999855041504)
Descriptors: MW 354.37, ALogP 1.79, HBA 5, HBD 2, PSA 113.7, QED 0.33
Compound (SMILES): Oc1ccccc1/C=N/Nc1nccnc1Cl
InChIKey: RKXBLJFRZIEOIM-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: LPMTXYXHUWBBOH-VULFUBBASA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.5, ALogP 4.7, HBA 6, HBD 3, PSA 94.81, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCSC2)cc1[N+](=O)[O-]
InChIKey: FPNFKFOZTGWMHA-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.32, ALogP 2.13, HBA 5, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: SBOBLCAYMSEWPV-PXLXIMEGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.43, ALogP 2.84, HBA 4, HBD 1, PSA 71, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1[nH]nc2c1CCC2)c1cccs1
InChIKey: CEFALOFHYKVXTJ-RIYZIHGNSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 274.35, ALogP 2.11, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1ccc(O)cc1O
InChIKey: AHMIALFFIMLXQD-AFUMVMLFSA-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 403.44, ALogP 2.5, HBA 5, HBD 4, PSA 111.02, QED 0.36
Compound (SMILES): COc1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIKey: DIQRPUKLLTXJAM-HKOYGPOVSA-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 350.42, ALogP 2.77, HBA 5, HBD 2, PSA 89.07, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1OC
InChIKey: OMHDYCUYJSXONL-AFUMVMLFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.88, ALogP 4.37, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCc2nnc(O)nc2O)c1O
InChIKey: VEABPVKLBGUCJT-VIZOYTHASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.3, ALogP 0.08, HBA 9, HBD 4, PSA 150.05, QED 0.43
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1
InChIKey: KGLXOHXLIZALSS-CPNJWEJPSA-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 336.36, ALogP 3.32, HBA 7, HBD 1, PSA 98.24, QED 0.44