lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)C[n+]1cccc(/C=N/O)c1
InChIKey: NYTNBFDIWORFCR-IZZDOVSWSA-O
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 208.24, ALogP -0.13, HBA 3, HBD 1, PSA 56.78, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: DRYMPPDNVMAXRD-XSFVSMFZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.4, ALogP 2.38, HBA 5, HBD 2, PSA 74.16, QED 0.66
Compound (SMILES): CNC(=S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIKey: WEAMOXADQSTYSS-XDJHFCHBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.47, ALogP 0.64, HBA 4, HBD 2, PSA 42.9, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: AJFXAKTZPJLPHS-JJIBRWJFSA-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 391.47, ALogP 3.51, HBA 5, HBD 2, PSA 78.07, QED 0.45
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIKey: KORNCEGSYMGSJQ-RWPZCVJISA-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 527.43, ALogP 5.27, HBA 5, HBD 1, PSA 91.73, QED 0.2
Compound (SMILES): CCNC(=O)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: JIBLXEYXOSRYQZ-AWNIVKPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.24, ALogP -0.11, HBA 6, HBD 3, PSA 133.93, QED 0.31
Compound (SMILES): Cc1c(/C=N\NC(=O)c2c[nH]c3ccccc23)cnn1C
InChIKey: IJFFLRFIOGPGDW-IDUWFGFVSA-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 281.32, ALogP 1.97, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CN4CCOCC4)c3)c3ccccc3n2)c1
InChIKey: HDAJPHABDIEHDY-UZWMFBFFSA-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 524.62, ALogP 4.91, HBA 7, HBD 1, PSA 85.28, QED 0.25
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C2CCCNC2=O)c1
InChIKey: YTDQXQYFHJQCKM-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.31, ALogP 0.97, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): CN(C)/C=N/c1c(C#N)cnn1-c1nc2ccccc2s1
InChIKey: HESTXZQQCHZQCN-CXUHLZMHSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.36, ALogP 2.58, HBA 6, HBD 0, PSA 70.1, QED 0.55
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIKey: MQNNNZGEMDJYCT-IREGDFOWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 565.62, ALogP 4.35, HBA 10, HBD 0, PSA 111.11, QED 0.16
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCCN3CCOCC3)=C(O)C2)cc1
InChIKey: GOVQUDUDZRTBFL-PXLXIMEGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.47, ALogP 2.75, HBA 6, HBD 1, PSA 71.36, QED 0.59
Compound (SMILES): C(=N/n1cnc2ccccc21)\c1cccnc1
InChIKey: FIDLZYUHCSHMPR-CXUHLZMHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.25, ALogP 2.31, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): O=C1N=C(N/N=C/c2cccs2)SC1Cc1ccc(Cl)c(Cl)c1
InChIKey: NOIBOMFSKISZPU-QGMBQPNBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.31, ALogP 4.22, HBA 5, HBD 1, PSA 53.82, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1
InChIKey: YCKPIDQSDIYOPV-BHGWPJFGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.45, ALogP 1.78, HBA 11, HBD 2, PSA 149.58, QED 0.29
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1C
InChIKey: MYIUZWKRLJAZPW-FMPUCSDASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.88, ALogP 4.62, HBA 5, HBD 0, PSA 45.81, QED 0.75
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1[nH]c(C)c(C(=O)N/N=C/c2ccccc2OC)c1C
InChIKey: ANZNYCKUNYEQNU-BKHCZYBLSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 447.5, ALogP 3.18, HBA 6, HBD 3, PSA 117.17, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: BXMBOHMSNZNUHC-KEBDBYFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.24, ALogP 3.54, HBA 4, HBD 2, PSA 83.7, QED 0.61
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1csc(C)c1C
InChIKey: BRZHVHMOQZTUBZ-LZYBPNLTSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)NC(N)=O)S2)cc1
InChIKey: XTFPHKVUWXRNJE-FRKPEAEDSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 349.37, ALogP 0.2, HBA 7, HBD 3, PSA 135.24, QED 0.51
Compound (SMILES): Cc1cccc2cc(/C=N/NC(=O)CN3CCCCC3)c(Cl)nc12
InChIKey: GWYFPYWCATVIMF-RGVLZGJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.85, ALogP 3.13, HBA 4, HBD 1, PSA 57.59, QED 0.53
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cn1cnc2ccccc21
InChIKey: IPNXCFSTQVAQSF-CAOOACKPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.37, ALogP 2.56, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: ZWXVOKHGRSAQRF-WSDLNYQXSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.37, ALogP 3.1, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)CN2CCOCC2)o1
InChIKey: OMLLGNQJKXQVKT-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.38, ALogP 1.95, HBA 7, HBD 1, PSA 110.21, QED 0.47
Compound (SMILES): Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WQXYSPHERHLLKM-VCASSKIBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.38, ALogP 3.72, HBA 7, HBD 0, PSA 71.96, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc2ccccc12
InChIKey: IXNWRKHHULCWKO-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.32, ALogP 3.22, HBA 5, HBD 2, PSA 104.83, QED 0.43
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: QXOAAPILNGTDRY-SQFISAMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 2.57, HBA 5, HBD 0, PSA 51.43, QED 0.88
Compound (SMILES): O=C(CSc1ncccn1)N/N=C/c1ccc(OC2CSC2)cc1
InChIKey: SHSIXJASZGTEMY-UFWORHAWSA-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 360.46, ALogP 2.21, HBA 7, HBD 1, PSA 76.47, QED 0.35
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\NC(N)=O)N(O)C2(C)C)o1
InChIKey: AEIANNLSQOOWPP-CPNJWEJPSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 2.06, HBA 6, HBD 3, PSA 130.16, QED 0.42
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(C)c1C
InChIKey: FJRWUNBDDGBVSE-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 3.91, HBA 7, HBD 1, PSA 102.03, QED 0.38
Compound (SMILES): CC12CCC(C/C1=N/O)C2(C)CBr
InChIKey: AWBFTBBHLBKDMO-WQLSENKSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.15, ALogP 3.04, HBA 2, HBD 1, PSA 32.59, QED 0.43
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: DFKMKGSONGQPSE-UKWGHVSLSA-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 424.37, ALogP 2.52, HBA 9, HBD 1, PSA 154.79, QED 0.33
Compound (SMILES): Cc1cc(N/N=C/c2c[nH]c3ccccc23)c2ccccc2n1
InChIKey: VSBKICMQRCGYSH-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.37, ALogP 4.47, HBA 3, HBD 2, PSA 53.07, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2OC)c1OC
InChIKey: DHWRUOXHCZIYQM-XHQRYOPUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.42, ALogP 1.32, HBA 8, HBD 2, PSA 119.84, QED 0.38
Compound (SMILES): C/C(CCC(C)C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: XUOGQPLABLJPEF-HKOYGPOVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.69, ALogP 2.64, HBA 7, HBD 2, PSA 95.5, QED 0.32
Compound (SMILES): CCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1
InChIKey: LSLPFXYDTRHKGL-CPNJWEJPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.45, ALogP 3.19, HBA 7, HBD 1, PSA 85.31, QED 0.39
Compound (SMILES): CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1
InChIKey: XTPDXCIYVHHMOJ-NFFVHWSESA-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 477.98, ALogP 5.11, HBA 8, HBD 2, PSA 92.4, QED 0.17
Compound (SMILES): Nc1nnnn1/N=C/c1cccs1
InChIKey: JFUVIRBIEGGGAV-XBXARRHUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.22, ALogP 0.2, HBA 7, HBD 1, PSA 81.98, QED 0.69
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCCC1
InChIKey: ATEXQZICNTWVBA-XYOKQWHBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 203.25, ALogP 1.05, HBA 4, HBD 0, PSA 57.21, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCCC3)n1)OCO2
InChIKey: QNTUDZNWHLSFJH-RGVLZGJSSA-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 426.44, ALogP 2.15, HBA 11, HBD 1, PSA 131.14, QED 0.42
Compound (SMILES): CC(=O)/C=C(\C)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: TWXICRBNLQTRHM-ZHACJKMWSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 285.35, ALogP 2.39, HBA 5, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): O=C(O)CCC/N=C/C1=C(O)C(C(=O)c2ccccc2)CCC1=O
InChIKey: SCKLCOLPQBNUQO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.35, ALogP 2.6, HBA 5, HBD 2, PSA 104.03, QED 0.45
Compound (SMILES): CCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1
InChIKey: XHNKZHYYGVYZHJ-CPNJWEJPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 288.4, ALogP 2.53, HBA 5, HBD 2, PSA 58.01, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC
InChIKey: NACYODWAHBYCHG-PCLIKHOPSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.46, ALogP 3.72, HBA 7, HBD 1, PSA 90.63, QED 0.36
Compound (SMILES): Cc1nc2cc(C(=O)N/N=C/c3ccc(O)cc3)ccc2[nH]1
InChIKey: JQYVQKCMANUWJQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): CCN1C/C(=N\S(=O)(=O)/N=C2\CN(CC)C(=O)N2CC)N(CC)C1=O
InChIKey: BPYCOHHIPAPKJU-JOBJLJCHSA-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 372.45, ALogP 0.58, HBA 4, HBD 0, PSA 105.96, QED 0.68
Compound (SMILES): O=C(N/N=C\c1cc(Br)c(Br)o1)c1cncc(Br)c1
InChIKey: KPXXNJGYBHMAKO-BNCCVWRVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.9, ALogP 3.73, HBA 4, HBD 1, PSA 67.49, QED 0.57
Compound (SMILES): O=C1N/C(=C/c2ccc(Br)cc2)C(O)=C1/C=N/Cc1ccccc1
InChIKey: PXFOGHRMLLOBDD-HXXYPFMASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.25, ALogP 4, HBA 3, HBD 2, PSA 61.69, QED 0.78
Compound (SMILES): CCOC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C
InChIKey: OJTBYHQDPDEAIO-GZTJUZNOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.35, ALogP 3.17, HBA 4, HBD 1, PSA 55.62, QED 0.69
Compound (SMILES): O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1
InChIKey: BVEHLTHHROWVSN-SGWCAAJKSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 442.56, ALogP 3.64, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCCS/C1=N\c1ccccc1
InChIKey: DNPUOUXWIOBVCL-DQRAZIAOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 4.92, HBA 5, HBD 0, PSA 58.7, QED 0.65
Compound (SMILES): C(=N/c1nccs1)\c1cccnc1
InChIKey: OQKOABYANBSXPN-KPKJPENVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 189.24, ALogP 2.29, HBA 4, HBD 0, PSA 38.14, QED 0.68
Compound (SMILES): O=C(N/N=C(\Cc1ncc[nH]1)c1ccccc1)c1ccccc1
InChIKey: SGUMRGNQFIEPPB-LTGZKZEYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 304.35, ALogP 2.79, HBA 3, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: QPPIHGNVNIMMFK-UFWORHAWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.33, ALogP 2.27, HBA 6, HBD 1, PSA 85.3, QED 0.75
Compound (SMILES): COc1ccc(OC)c(/C=N/Nc2nc(C)cc(O)n2)c1
InChIKey: JETQFFXNPGFSNB-OVCLIPMQSA-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 288.31, ALogP 1.95, HBA 7, HBD 2, PSA 88.86, QED 0.65
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1OC
InChIKey: UDSCJQURLLFNAW-SRZZPIQSSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.9, ALogP 2.41, HBA 8, HBD 1, PSA 123.6, QED 0.27
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1
InChIKey: HKMKBYJDQTUAQJ-SFQUDFHCSA-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 303.36, ALogP 1.55, HBA 4, HBD 1, PSA 71, QED 0.52
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCC(=O)N/N=C/c1ccco1
InChIKey: IYTJSKBGOMNDOK-SRZZPIQSSA-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 351.36, ALogP 2.08, HBA 5, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1
InChIKey: NGJTVXIBVGPTKY-XSFVSMFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.4, ALogP 2.54, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1
InChIKey: FIXSCXTUAKXVIM-OQLLNIDSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  54470 nM (pChEMBL 4.263999938964844)
Descriptors: MW 303.28, ALogP 1.04, HBA 7, HBD 2, PSA 122.65, QED 0.49
Compound (SMILES): CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1c(Cl)cccc1Cl
InChIKey: SWKVXATYIDRWNL-SSZFMOIBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.29, ALogP 2.61, HBA 4, HBD 0, PSA 66.81, QED 0.75
Compound (SMILES): CC(/C=N/Nc1nncc(O)n1)=C\c1ccccc1
InChIKey: YLSPTDFSIUCBKG-XFUBVATKSA-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 255.28, ALogP 2.08, HBA 6, HBD 2, PSA 83.29, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccccc1F
InChIKey: LSAPTPWUWQYFGK-GZTJUZNOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.28, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/N2CCCCC2)c(O)c1
InChIKey: OMCGXNKKRGGPCS-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.27, ALogP 1.92, HBA 4, HBD 2, PSA 56.06, QED 0.75
Compound (SMILES): CCCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N/O)ccc21
InChIKey: JNXLXWXDFRJHTM-AYRZQKSOSA-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 323.4, ALogP 4.6, HBA 5, HBD 2, PSA 70.11, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: NKKGZBZLLXDORD-ZVHZXABRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.45, ALogP 4.83, HBA 6, HBD 1, PSA 106.97, QED 0.33
Compound (SMILES): CSc1nsc(N/N=C/c2ccccc2)c1C#N
InChIKey: YNXXZBNTXUOQST-RIYZIHGNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.37, ALogP 3.18, HBA 6, HBD 1, PSA 61.07, QED 0.53
Compound (SMILES): O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccccc1
InChIKey: SFPXTFGHYXTMNY-NTCAYCPXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 2.49, HBA 6, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(Cl)c(Cl)c1
InChIKey: REKARQWIKGGHFJ-FBCYGCLPSA-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 329.62, ALogP 4.58, HBA 4, HBD 1, PSA 50.17, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccc(O)c(OCC)c1
InChIKey: KIOFZYOPADJMRA-DYTRJAOYSA-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 371.43, ALogP 4.16, HBA 6, HBD 2, PSA 88.35, QED 0.76
Compound (SMILES): O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc3ccccc3n12
InChIKey: MITJMHCCSUKJKI-HMAPJEAMSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.49, ALogP 4.45, HBA 6, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): CCOC(=O)CC/C(C)=N\N=C1\SC(CC(=O)O)C(=O)N1c1ccccc1
InChIKey: GDMUZFFAUVTNPU-JLKBWNLUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.45, ALogP 2.68, HBA 7, HBD 1, PSA 108.63, QED 0.41
Compound (SMILES): CCOc1ccccc1C(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O
InChIKey: MDULFVJPZRMUKX-UFFVCSGVSA-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 370.79, ALogP 3.61, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MBBWQVQIMRGFRJ-HYARGMPZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.37, ALogP 3.69, HBA 4, HBD 2, PSA 83.7, QED 0.55
Compound (SMILES): C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccco1
InChIKey: RTICZTFVGGCJDT-QNGOZBTKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.87, ALogP 2.59, HBA 5, HBD 1, PSA 61.08, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: FOACXMGQYSRLBE-PXLXIMEGSA-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 314.39, ALogP 5, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: FTUZFPVLCQZPHE-MFKUBSTISA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.53, ALogP 3.05, HBA 6, HBD 2, PSA 125.37, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LHMLDNHENMNJKV-ZHZULCJRSA-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 359.45, ALogP 3.05, HBA 4, HBD 2, PSA 87.63, QED 0.61
Compound (SMILES): CC(=O)OC1CCC2(/C=N/O)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
InChIKey: JIIVOVFNPCJNDJ-WSDLNYQXSA-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 359.47, ALogP 3.89, HBA 5, HBD 1, PSA 75.96, QED 0.27
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1
InChIKey: WRMHRTIQPOFKSI-BZZOAKBMSA-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.64, ALogP 3.75, HBA 6, HBD 1, PSA 100.84, QED 0.52
Compound (SMILES): C/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccc(C)cc1
InChIKey: MDRNRNQREUQLLF-STZFKDTASA-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 329.83, ALogP 3.91, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1cccc(O)c1
InChIKey: HMKDKDAECKMLFJ-FSJBWODESA-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 457.94, ALogP 3.64, HBA 8, HBD 2, PSA 101.63, QED 0.21
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)o1
InChIKey: RDCWIDXWLNZKHK-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.82, ALogP 4.26, HBA 4, HBD 2, PSA 83.7, QED 0.51
Compound (SMILES): CC(C)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: VFTJXUCVAZTHIS-XDHOZWIPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.37, ALogP 3.37, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/c1nccs1
InChIKey: PIHOWQJICAPRGD-MYRHIGEGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 3.94, HBA 6, HBD 0, PSA 54.79, QED 0.6
Compound (SMILES): O=C(NCc1ccccn1)C(=O)N/N=C/c1ccccc1O
InChIKey: ZCDFGGVENWWLQQ-GIJQJNRQSA-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 298.3, ALogP 0.55, HBA 5, HBD 3, PSA 103.68, QED 0.44
Compound (SMILES): C/C(CCCO)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: IPTLJRIEZBMOMZ-WQLSENKSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.26, ALogP 2.06, HBA 7, HBD 2, PSA 130.9, QED 0.45
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cccc(OC)c1
InChIKey: JHAFCHOLDGCVEL-BMRADRMJSA-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 342.4, ALogP 3.57, HBA 7, HBD 1, PSA 81.76, QED 0.64
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2cnc3ccccc32)o1
InChIKey: HZIFFHKRTCPYPR-CAOOACKPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.09, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC2CCCO2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZQSGUVZPLSWORF-LVZFUZTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.88, ALogP 4.22, HBA 8, HBD 1, PSA 120.49, QED 0.3
Compound (SMILES): O=C(Cc1cccs1)N/N=C/c1ccco1
InChIKey: REWNIKQBMMPLKI-XYOKQWHBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.28, ALogP 2.03, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)N/N=C/c1cccnc1
InChIKey: MRXDNWYYVAQTQX-DJKKODMXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.2, ALogP 1.72, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: RWABKCTVSRVHKA-OQKWZONESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.47, ALogP 3.08, HBA 5, HBD 0, PSA 34.97, QED 0.76
Compound (SMILES): COC(CNc1cc(=O)oc2ccccc12)OC
InChIKey: VEBFJVDTROUKFH-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.27, ALogP 1.82, HBA 5, HBD 1, PSA 60.7, QED 0.65
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(Cl)cc1Cl
InChIKey: JEJOFLLEIGRTCH-FOKLQQMPSA-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 431.28, ALogP 5.07, HBA 5, HBD 1, PSA 89.53, QED 0.35
Compound (SMILES): CCOC(=O)N/N=C(C)/C=C/c1ccco1
InChIKey: STYOCFLWPBFMME-ZICOIJLXSA-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 222.24, ALogP 2.41, HBA 4, HBD 1, PSA 63.83, QED 0.63