lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: GWSLTGYFILICHT-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.73, ALogP 4.24, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21
InChIKey: JSFJOFIDBNJWJA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.41, ALogP 0.61, HBA 8, HBD 1, PSA 116.84, QED 0.7
Compound (SMILES): O=C(NNC(=O)c1ccc(Br)s1)NC1CCCCC1
InChIKey: BWKYYHXPTARWBR-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.25, ALogP 2.79, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: JGPWISHQPLDAIF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.56, ALogP 4.57, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): CN(c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: NSSNPNYZUXQMIP-UHFFFAOYSA-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 542.47, ALogP 4.22, HBA 5, HBD 1, PSA 103.86, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Br)cc1
InChIKey: GEZHSFWIKDVYFO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.38, ALogP 5.05, HBA 4, HBD 0, PSA 49.74, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIKey: XNGAARZXLQBGOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.83, ALogP 4.74, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): O=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: JATPFFVJBFWCJG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.39, ALogP 2.96, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2cccc(OC)c2)n[nH]c1N1C(=O)Nc2ccccc2N1O
InChIKey: QNFIURWKQCARAZ-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.4, ALogP 3.42, HBA 7, HBD 3, PSA 120.02, QED 0.55
Compound (SMILES): CC/C(=C/c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-])SC
InChIKey: BBLJOUQSLOHUGG-QBFSEMIESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.55, ALogP 3.55, HBA 5, HBD 0, PSA 61.08, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: AXAWWXOXMVUWQT-UHFFFAOYSA-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.36, ALogP 2.16, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: ZDIMPGUUXPFYAK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.55, ALogP 3.53, HBA 5, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): CCOc1ccc(NC(S)=NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UWWWKQWDZQPHGT-UHFFFAOYSA-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 398.58, ALogP 3.6, HBA 4, HBD 2, PSA 40.1, QED 0.4
Compound (SMILES): COC(=O)c1ccc(OC(=O)C[S+]([O-])c2ccccc2[N+](=O)[O-])cc1
InChIKey: FWZLNQSGWDMVNZ-UHFFFAOYSA-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 363.35, ALogP 2.09, HBA 7, HBD 0, PSA 118.8, QED 0.25
Compound (SMILES): O=C(CCl)NCCCN(C(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: HJBYYNWKAGNXMO-UHFFFAOYSA-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 382.63, ALogP 2.48, HBA 4, HBD 1, PSA 92.55, QED 0.32
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1cccs1
InChIKey: XEHDYWGXVJIVHH-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.38, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)NCCN(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: CXCCGMKXXLRTJR-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492, ALogP 2.23, HBA 7, HBD 2, PSA 105.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)Nc2ccc(C)cc2C)cc1
InChIKey: MJPGJQKHNCYTBH-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.51, ALogP 4.62, HBA 2, HBD 4, PSA 48.78, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LUUIQKWJSXDLKT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.53, ALogP 1.58, HBA 5, HBD 2, PSA 101.57, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.OC(CNCc1ccc(Cl)cc1)COc1ccccc1
InChIKey: JXRWYPUQPXTOKJ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.78, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIKey: IJYFMNFZBZDEML-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.48, ALogP 1.62, HBA 6, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: HUUPTTOOQBWWJT-UHFFFAOYSA-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 461.56, ALogP 4.91, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: SDSILJUOFGDETE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.44, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): Cc1cc(C2=NN=C(NCCc3ccccc3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LMGBSYKQDWYASL-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.66, ALogP 4.53, HBA 8, HBD 1, PSA 68.61, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LNOGDKYXRAFDFA-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.41, ALogP 1.2, HBA 6, HBD 0, PSA 89.29, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: XRSYFZRLHJOXPV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.46, ALogP 2.52, HBA 7, HBD 2, PSA 97.12, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cn1
InChIKey: WAUHDEBNUDMDFW-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.47, ALogP 3.48, HBA 3, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NKHDYQSOEVSMNT-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 5098 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.39, ALogP 3.92, HBA 4, HBD 1, PSA 56.67, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1COc1ccc(Cl)c2cccnc12
InChIKey: NDLIZHPRVJHAJV-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.73, ALogP 4.38, HBA 4, HBD 0, PSA 65.26, QED 0.53
Compound (SMILES): CCC(C(=O)O)n1c2ccccc2c2cnnc(O)c21
InChIKey: JAYJVDDNMHNJMJ-UHFFFAOYSA-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 271.28, ALogP 2.33, HBA 5, HBD 2, PSA 88.24, QED 0.76
Compound (SMILES): O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCC2(CC1)OCCO2
InChIKey: HRIFZMIRHKFBMZ-UHFFFAOYSA-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 418.49, ALogP 2.89, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): COc1ccc(-c2ccnc(-c3ccc(OCCCF)cc3)n2)cc1
InChIKey: QQLCYNLGRRJGLY-UHFFFAOYSA-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 338.38, ALogP 4.56, HBA 4, HBD 0, PSA 44.24, QED 0.59
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccccn1
InChIKey: MGPNTFRQKRCCIK-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): O=c1oc(-c2ccc(Br)o2)nc2ccccc12
InChIKey: KLVPWMXJWCYAKX-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.09, ALogP 3.21, HBA 4, HBD 0, PSA 56.24, QED 0.69
Compound (SMILES): CCn1cc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1
InChIKey: BRTPNLRCUUTWTR-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.66, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): Cn1c(Cl)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIKey: GIFNEFRXIUPPAK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.63, ALogP 1.9, HBA 6, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): CCOc1cccc(OCCOCCN(C)C)c1.O=C(O)C(=O)O
InChIKey: QEKVENFVLNWZPP-UHFFFAOYSA-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 253.34, ALogP 2.04, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): Cc1nc(SCc2ccc(F)cc2)c([N+](=O)[O-])[nH]1
InChIKey: CHWVKFWFTIBPHF-UHFFFAOYSA-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 267.29, ALogP 3.06, HBA 4, HBD 1, PSA 71.82, QED 0.52
Compound (SMILES): CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZJWOABZPNLMJJO-UHFFFAOYSA-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 283.37, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: AMFYWEBJYIKXNM-UHFFFAOYSA-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 405.41, ALogP 3.31, HBA 7, HBD 1, PSA 123.08, QED 0.45
Compound (SMILES): CCCOc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: SNWIVYQZDZSIRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.4, ALogP 3.88, HBA 4, HBD 1, PSA 68.39, QED 0.75
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)CCC2
InChIKey: JUDONBFJMMDIEN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.45, ALogP 2.94, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1cc(C2C(=O)C(C(=O)c3ccc(Cl)cc3)C(=O)CC2(C)C)on1
InChIKey: KCFZLJTYWBJNEP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.81, ALogP 3.79, HBA 5, HBD 0, PSA 77.24, QED 0.62
Compound (SMILES): CCCN(CCC)CC(=O)Nc1cccc2c1OCO2.Cl
InChIKey: XNSTUESAYAPROJ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.35, ALogP 2.48, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)OCc1ccccc1
InChIKey: MFSOGUXUPHQSMZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.37, ALogP 2.33, HBA 7, HBD 0, PSA 79.01, QED 0.51
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OC
InChIKey: FXFWUEBDCMNASS-UHFFFAOYSA-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 421.42, ALogP 4.67, HBA 5, HBD 1, PSA 65.38, QED 0.57
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: NHARAJRNDGLJTB-UHFFFAOYSA-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 415.49, ALogP 2.22, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(NC(C)=O)cc3)c2C1
InChIKey: NPRNMMPCXLGIQT-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 3.82, HBA 4, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1
InChIKey: DSDQUPWQEWGEMI-UHFFFAOYSA-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 370.41, ALogP 2.7, HBA 7, HBD 1, PSA 107.88, QED 0.66
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2cc3ccccc3o2)c1
InChIKey: NBKUUVAJLSZOMN-VQHVLOKHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 4.04, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: QXNFKCGDBDQXAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.8, ALogP 2.32, HBA 6, HBD 1, PSA 107.13, QED 0.52
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: XKCWDSRFYQPSHB-UHFFFAOYSA-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 388.4, ALogP 2.96, HBA 6, HBD 1, PSA 93.93, QED 0.74
Compound (SMILES): Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1
InChIKey: SNVZRLGLGQEUGW-UHFFFAOYSA-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 350.45, ALogP 3.37, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): Clc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1
InChIKey: AWNGFBUYGOWSNY-UHFFFAOYSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 272.69, ALogP 3.38, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BDPYSAKCJOQDFB-UHFFFAOYSA-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 417.51, ALogP 2.49, HBA 6, HBD 1, PSA 88.48, QED 0.69
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CCCN(C(N)=O)C2)CC1
InChIKey: DHUBCYCSNVQPNQ-UHFFFAOYSA-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 429.56, ALogP 2.97, HBA 4, HBD 1, PSA 92.94, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VMRXNONNIMTJQP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.38, ALogP 3.65, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NC1CCCCCC1
InChIKey: UQNXTPUAHMYDES-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 3.03, HBA 4, HBD 3, PSA 82.45, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIKey: JEDLIXQUOPUWGC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.39, ALogP 2.57, HBA 7, HBD 0, PSA 123.89, QED 0.33
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: VYNKTQAUHGEDIK-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 515.61, ALogP 2.78, HBA 6, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): Cl.O=C(NCCCCNC(=O)c1cccnc1)c1cccnc1
InChIKey: BWHKTPSVDNJEJZ-UHFFFAOYSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.35, ALogP 1.42, HBA 4, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: WRVUNOPYIDMXFN-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.41, ALogP 2.19, HBA 5, HBD 1, PSA 61.34, QED 0.73
Compound (SMILES): Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)n1
InChIKey: YYVBEHUPTBGQSZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.47, ALogP 2.08, HBA 5, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): CC(C)C(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: BNFKVVCJYJNBGQ-UHFFFAOYSA-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 491.54, ALogP 2.66, HBA 6, HBD 2, PSA 121.86, QED 0.43
Compound (SMILES): CC(=O)NCC1CCCN(c2nc3nonc3nc2N(C)Cc2ccccc2)C1
InChIKey: LPYGLSQPMPDTDQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.47, ALogP 2, HBA 8, HBD 1, PSA 100.28, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3ccco3)nn12
InChIKey: UNGNFUOTDLNQJQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 3.23, HBA 5, HBD 1, PSA 72.43, QED 0.62
Compound (SMILES): O=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12
InChIKey: ZYKBWZONHHRVDM-UHFFFAOYSA-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 391.43, ALogP 2.42, HBA 5, HBD 1, PSA 74.87, QED 0.55
Compound (SMILES): Brc1c(CSc2nc3ccccc3s2)nc2ncccn12
InChIKey: FTRJWJWFHCFMSL-UHFFFAOYSA-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 377.29, ALogP 4.39, HBA 6, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIKey: JAHZNETYWDRHOA-UHFFFAOYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.45, ALogP 2.69, HBA 7, HBD 0, PSA 89.46, QED 0.44
Compound (SMILES): Cc1cc(Br)cc2c[nH]nc12
InChIKey: OUNQFZFHLJLFAR-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 211.06, ALogP 2.63, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1
InChIKey: TVTHJBRBTYULRM-NHFJDJAPSA-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 512.59, ALogP 5.17, HBA 5, HBD 2, PSA 101.57, QED 0.25
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C
InChIKey: PUFZZKLHPYHZSA-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.38, ALogP 3.28, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): C=CCOc1ccccc1CNc1cccc(F)c1
InChIKey: KOVTYUSPIUSMTI-UHFFFAOYSA-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 257.31, ALogP 4, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccnc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: YXANOUPCQVZBNH-UHFFFAOYSA-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 445.53, ALogP 3.01, HBA 9, HBD 1, PSA 102.08, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O
InChIKey: OSKJFYYILYDPAQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.33, ALogP 0.14, HBA 7, HBD 1, PSA 87.84, QED 0.68
Compound (SMILES): Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC#N
InChIKey: FEHWORQCIIAXDF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.38, ALogP 2.09, HBA 6, HBD 1, PSA 83.18, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIKey: BRLXVACIWXCCKZ-QXWFJRNPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 507.05, ALogP 3.39, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OCC
InChIKey: BGXQCNKKCQSBMP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.36, ALogP 1.72, HBA 8, HBD 1, PSA 112.41, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ncccc2C(=O)NC2CCSC2=O)cc1
InChIKey: WFSKTCABLOEWSA-UHFFFAOYSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.39, ALogP 2.94, HBA 5, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1
InChIKey: MXQDESHVUOVTPM-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.85, ALogP 3.68, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): N=C(Cc1cccs1)NOC(=O)COc1ccc(Br)cc1Cl
InChIKey: CXOYNJBPBLETAR-UHFFFAOYSA-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 403.69, ALogP 3.81, HBA 5, HBD 2, PSA 71.41, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: UALPLQXZXWXMAM-UHFFFAOYSA-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 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIKey: HCQQZEQULYWCSL-UHFFFAOYSA-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 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): C=CCNS(=O)(=O)c1ccc(OCC(=O)OCC)cc1
InChIKey: WUVGLHKPRBSTQV-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.35, ALogP 1.09, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): CCCSc1ncnc2sc(C)c(C)c12
InChIKey: XAJFMVSCXOXHEX-UHFFFAOYSA-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 238.38, ALogP 3.81, HBA 4, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): COc1ccc(-c2nc3cccc(C)n3c2NCC2CCCO2)cc1O.Cl
InChIKey: SFHWESSXBKBSFJ-UHFFFAOYSA-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 353.42, ALogP 3.61, HBA 6, HBD 2, PSA 68.02, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)on2)cc1
InChIKey: MPZWPUPPGDLAQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 2.08, HBA 5, HBD 1, PSA 92.51, QED 0.91
Compound (SMILES): CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIKey: XSOMCWMXPWRALS-UHFFFAOYSA-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 317.37, ALogP 2.19, HBA 7, HBD 0, PSA 74.08, QED 0.69